Tag: M.W=100-150

Mohan, C. Gopi published the artcileElectrostatic potential mapping using hybridization displacement charge: atomic parameters and transferability of charge and potential, Category: alcohols-buliding-blocks, the publication is International Journal of Quantum Chemistry (1998), 66(2), 149-156, database is CAplus.

Mol. electrostatic potential (MEP) maps and MEP-derived charges for certain mols. were studied by the ab initio approach using the 6-31G basis set. These results were used to obtain the parameters (K and ζ) for fluorine, sulfur, and chlorine required for the hybridization displacement charge (HDC) calculations employing the MNDO and AMI methods. The HDC combined with Loewdin charges, distributed continuously in three-dimension spherically and sym., were shown to reproduce ab initio MEP features of mols. fairly well. This method of computing the MEP was applied to two mols. of pharmacol. importance, namely, dimaprit and mustard gas. It is shown by studying the cis and trans forms of two amino acids that transferability of the MEP is appreciably less acceptable than that of charges in going from one conformation to the other.

International Journal of Quantum Chemistry published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C4H4OS, Category: alcohols-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Hurley, Michael D. published the artcileAtmospheric Chemistry of CF₃CH₂CH₂OH: Kinetics, Mechanisms and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NO_x, Application In Synthesis of 2240-88-2, the publication is Journal of Physical Chemistry A (2005), 109(43), 9816-9826, database is CAplus and MEDLINE.

Relative rate techniques were used to study the kinetics of the reactions of Cl atoms and OH radicals with CF₃CH₂C(O)H and CF₃CH₂CH₂OH in 700 Torr of N₂ or air diluent at 296 ± 2 K. The rate constants determined were k(Cl+CF₃CH₂C(O)H) = (1.81 ± 0.27) x 10^-11, k(OH+CF₃CH₂C(O)H) = (2.57 ± 0.44) x 10^-12, k(Cl+CF₃CH₂CH₂OH) = (1.59 ± 0.20) x 10^-11, and k(OH+CF₃CH₂CH₂OH) = (6.91 ± 0.91) x 10^-13 cm³ mol.^-1 s^-1. Product studies of the chlorine initiated oxidation of CF₃CH₂CH₂OH in the absence of NO show the sole primary product to be CF₃CH₂C(O)H. Product studies of the chlorine initiated oxidation of CF₃CH₂CH₂OH in the presence of NO show the primary products to be CF₃CH₂C(O)H (81%), HC(O)OH (10%), and CF₃C(O)H. Product studies of the chlorine initiated oxidation of CF₃CH₂C(O)H in the absence of NO show the primary products to be CF₃C(O)H (76%), CF₃CH₂C(O)OH (14%), and CF₃CH₂C(O)OOH (≤10%). As part of this work, an upper limit of k(O₃+CF₃CH₂CH₂OH) < 2 × 10^-21 cm³ mol.^-1 s^-1 was established. Results are discussed with respect to the atm. chem. of fluorinated alcs.

Journal of Physical Chemistry A published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C3H5F3O, Application In Synthesis of 2240-88-2.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Grigg, R. published the artcileTransition metal-catalyzed N-alkylation of amines by alcohols, SDS of cas: 4543-95-7, the publication is Journal of the Chemical Society, Chemical Communications (1981), 611-12, database is CAplus.

Primary and secondary alcs. alkylate primary and secondary alkyl and heterocyclic amines in the presence of Rh, Ir and Ru compounds at ≤100° to give monoalkylated products. Thus, BuNH₂ was refluxed 8 h in MeOH with RhH(PPh₃)₄ (I) to give 98% BuNHMe. Heterocyclic rings were prepared by inter- or intramol. alkylation. E.g., BuN(CH₂)₄OH was refluxed in dioxane with I to give 56% N-butyltetrahydropyrrole.

Journal of the Chemical Society, Chemical Communications published new progress about 4543-95-7. 4543-95-7 belongs to alcohols-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Alcohol, name is 4-(Butylamino)butan-1-ol, and the molecular formula is C8H19NO, SDS of cas: 4543-95-7.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Butkevich, Alexey N. published the artcileFluorescent Rhodamines and Fluorogenic Carbopyronines for Super-Resolution STED Microscopy in Living Cells, Safety of 3-(Methylamino)phenol, the publication is Angewandte Chemie, International Edition (2016), 55(10), 3290-3294, database is CAplus and MEDLINE.

A range of bright and photostable rhodamines and carbopyronines with absorption maxima in the range of λ=500-630 nm were prepared, and enabled the specific labeling of cytoskeletal filaments using HaloTag technol. followed by staining with 1 μM solutions of the dye-ligand conjugates. The synthesis, photophys. parameters, fluorogenic behavior, and structure-property relationships of the new dyes are discussed. Light microscopy with stimulated emission depletion (STED) provided one- and two-color images of living cells with an optical resolution of 40-60 nm.

Angewandte Chemie, International Edition published new progress about 14703-69-6. 14703-69-6 belongs to alcohols-buliding-blocks, auxiliary class Amine,Benzene,Phenol, name is 3-(Methylamino)phenol, and the molecular formula is C7H9NO, Safety of 3-(Methylamino)phenol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Kurimoto, Yuji published the artcileEfficient Synthesis and Properties of [1]Benzothieno[3,2-b]thieno[2,3-d]furans and [1]Benzothieno[3,2-b]thieno[2,3-d]thiophenes, Recommanded Product: Thiophen-3-ol, the publication is Asian Journal of Organic Chemistry (2018), 7(8), 1635-1641, database is CAplus.

Efficient synthesis of benzodithienofurans (BDTF) e.g. I and benzodithienothiophenes (BDTT) e.g. II were achieved by the combination of an addition-elimination reaction, reduction and Pd-catalyzed dehydrogenative cyclization. The synthesis of Π-extended BDTF and BDTT derivatives through the use of coupling reactions was also achieved. The detailed phys. properties like DFT, cyclic voltametry, UV visible absorption and fluorescence of these compounds were investigated. The newly synthesized BDTFs exhibited strong fluorescence compared with BDTTs. 2,2′-bis([1]benzothieno[3,2-b]thieno[2,3-d]furan) (BBTTF) exhibited p-type organic field-effect transistor (OFET) properties.

Asian Journal of Organic Chemistry published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C4H4OS, Recommanded Product: Thiophen-3-ol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Robalo, Joao R. published the artcileInfluence of Methylene Fluorination and Chain Length on the Hydration Shell Structure and Thermodynamics of Linear Diols, Application of Pentane-1,5-diol, the publication is Journal of Physical Chemistry B (2021), 125(49), 13552-13564, database is CAplus and MEDLINE.

The interplay between the local hydration shell structure, the length of hydrophobic solutes, and their identity (perfluorinated or not) remains poorly understood. We address this issue by combining Raman-multivariate curve resolution (Raman-MCR) spectroscopy, simulation, and quantum-mech. calculations to quantify the thermodn. and the first principle interactions behind the formation of defects in the hydration shell of alkyl-diol and perfluoroalkyl-diol chains. The hydration shell of the fluorinated diols contains substantially more defects than that of the nonfluorinated diols; these defects are water hydroxy groups that do not donate hydrogen bonds and which either point to the solute (radial-dangling OH) or not (nonradial-dangling OH). The number of radial-dangling OH defects per carbon decreases for longer chains and toward the interior of the fluorinated diols, mainly due to less favorable electrostatics and exchange interactions; nonradial-dangling OH defects per carbon increase with chain length. In contrast, the hydration shell of the nonfluorinated diols only contains radial-dangling defects, which become more abundant toward the center of the chain and for larger chains, predominantly because of more favorable dispersion interactions. These results have implications for how the folding of macromols., ligand binding to biomacromols., and chem. reactions at water-oil interfaces could be modified through the introduction of fluorinated groups or solvents.

Journal of Physical Chemistry B published new progress about 111-29-5. 111-29-5 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ploymers, name is Pentane-1,5-diol, and the molecular formula is C5H12O2, Application of Pentane-1,5-diol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Teng, Shuang published the artcileTogni-II Reagent Mediated Selective Hydrotrifluoromethylation and Hydrothiolation of Alkenes, COA of Formula: C8H10S, the publication is Chinese Journal of Chemistry (2021), 39(12), 3429-3434, database is CAplus.

Based on the redox reactions of Togni-II reagent and thiols (such as propane-2-thiol, cyclohexanethiol, dodecan-1-thiol, p-toluenethiol, etc.), a thiol-tuned selective functionalization of unactivated olefins was disclosed. In combination with aryl thiol (p-toluenethiol), stoichiometric amount of Togni-II reagent prompted a hydrotrifluoromethylation of alkenes (such as N-allyl-benzamide, 1-phenyl-but-3-en-1-ol, 4-chloro-benzoic acid pent-4-enyl ester, etc.), in which, aryl thiol played as reductant and hydrogen source; while by utilization of alkyl thiols (such as propane-2-thiol, cyclohexanethiol, dodecan-1-thiol, etc.), catalytic amount of Togni-II reagent initiated thiol-ene and thiol-yne reactions. The reported applications are characterized by their operational simplicity and wide functional group tolerance.

Chinese Journal of Chemistry published new progress about 4410-99-5. 4410-99-5 belongs to alcohols-buliding-blocks, auxiliary class Thiol,Benzene, name is 2-Phenylethanethiol, and the molecular formula is C14H19NO8, COA of Formula: C8H10S.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Zheng, Lei published the artcileBio-based 1,5-Pentanediol as a Replacement for Petroleum-Derived 1,6-Hexanediol for Polyester Polyols, Coatings, and Adhesives, Synthetic Route of 111-29-5, the publication is ACS Sustainable Chemistry & Engineering, database is CAplus.

Amorphous and semi-crystalline polyester polyols based on a novel, low cost, bio-based 1,5-pentanediol (Bio-PDO) were synthesized and formulated into solvent-borne coatings and hot melt adhesives. Bio-PDO may provide a lower cost, more sustainable, and non-petroleum-based alternative to polyols based on 1,6-hexanediol (HDO). The polyester polyols were characterized for end group composition, monomer incorporation, and thermal transitions. Bio-PDO-based coatings exhibited performance, including hardness, flexibility, adhesion strength, and solvent resistance, similar to the coatings based on petroleum-derived HDO. Bio-PDO-based adhesives exhibited lower green strength (initial adhesion strength) and longer open time (workable time to bond substrates) than HDO-based adhesives. The effects of common bio-based impurities, including lactones and mono-alcs. (δ-valerolactone and tetrahydrofurfuryl alc. as examples of impurities), on polyester polyols were investigated. Hydroxyl functionalities of polyols were controlled by the excess diols in monomer feeds and were not impacted largely by the δ-valerolactone levels. High-level tetrahydrofurfuryl alc. terminated the polyester ends with unreactive functionality. Deleterious effects on polyol hydroxyl functionality are not expected at the low impurity levels (<2 weight %) found in leading bio-PDO processes.

ACS Sustainable Chemistry & Engineering published new progress about 111-29-5. 111-29-5 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ploymers, name is Pentane-1,5-diol, and the molecular formula is C4H5F3N2O3S, Synthetic Route of 111-29-5.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Guo, Zhengmao published the artcileS-Nitrosation of Proteins by N-Methyl-N-nitrosoanilines, Product Details of C7H9NO, the publication is Bioorganic & Medicinal Chemistry Letters (1996), 6(5), 573-8, database is CAplus.

Substituted N-methyl-N-nitrosoanilines were found to function as stable, potent, nitrosating agents for S-nitrosation and inactivation of cysteine proteases such as papain, bromelain and aldehyde dehydrogenase under physiol. conditions in a time and concentration dependent manner. Spectroscopic studies on the reaction products have proved that the mechanism of the inactivation is the S-nitrosation of the protein.

Bioorganic & Medicinal Chemistry Letters published new progress about 14703-69-6. 14703-69-6 belongs to alcohols-buliding-blocks, auxiliary class Amine,Benzene,Phenol, name is 3-(Methylamino)phenol, and the molecular formula is C7H9NO, Product Details of C7H9NO.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Kazakov, Andrei published the artcileComputational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics, Recommanded Product: 3,3,3-Trifluoropropan-1-ol, the publication is Industrial & Engineering Chemistry Research (2012), 51(38), 12537-12548, database is CAplus.

We present a systematic search for new classes of refrigerants that would possess low values of global warming potential (GWP), along with low to moderate flammability and suitable thermodn. characteristics. We developed new methods for estimating, solely from the mol. structure, the radiative efficiency (RE, a measure of radiative climate forcing) and atm. lifetime; the combination of RE and lifetime yields an estimate of the GWP. We also developed an estimate of the lower flammability limit (LFL) based on the enthalpy of formation. These estimation techniques, along with a previously developed technique for estimating critical temperature (T_c), are applied to a library of over 56,000 candidate mols. We select fluids with GWP <200; 300 K < T_c <550 K; and LFL >0.1 Kg/m³. Filters for toxicity and chem. stability based on functional groups are also applied to arrive at 1234 candidates for further study. The candidates that would be suitable for use in present types of refrigeration equipment (those with critical temperatures <400 K) are dominated by halogenated alkenes; addnl. chem. classes, including halogenated ethers and cyclic compounds, are identified among fluids with higher critical temperatures

Industrial & Engineering Chemistry Research published new progress about 2240-88-2. 2240-88-2 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Aliphatic hydrocarbon chain,Alcohol, name is 3,3,3-Trifluoropropan-1-ol, and the molecular formula is C3H5F3O, Recommanded Product: 3,3,3-Trifluoropropan-1-ol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts