Detail of "402-45-9"

CAS Number:
402-45-9
Name:
4-Trifluoromethylphenol
Molecular Structure:
Formula:
C₇H₅F₃O
Molecular Weight:
162.11
Synonyms:
p-Cresol, a,a,a-trifluoro- (7CI,8CI);4-(Trifluoromethyl)phenol;4-Hydroxybenzotrifluoride;NSC 88303;p-Hydroxybenzotrifluoride;p-Trifluoromethylphenol;a,a,a-Trifluoro-4-cresol;a,a,a-Trifluoro-p-cresol;
EINECS:
206-945-7
Density:
1.335 g/cm³
Melting Point:
45-47 °C(lit.)
Boiling Point:
185.5 °C at 760 mmHg
Flash Point:
80.1 °C
Appearance:
White to yellowish-brown crystals
Hazard Symbols:
Xn, Xi
Risk Codes:
22-37/38-41-36/37/38
Safety:
26-39-24/25 Details
Transport Information:
UN 2926 4.1/PG 2

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Reference

Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods: All Rights Reserved. Study of gas-phase O-H bond dissociation enthalpies and ionization potentials of substituted phenols - Applicability of ab initio and DFT/B3LYP methods. Klein, Erik; Lukes, Vladimir (Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology, Bratislava SK-812 37, Slovakia). Chemical Physics, 330(3), 515-525 (English) 2006 Elsevier B.V. CODEN: CMPHC2. ISSN: 0301-0104. DOCUMENT TYPE: Journal CA Section: 22 (Physical Organic Chemistry) In this paper, the study of phenol and 37 compds. representing various ortho-, para-, and meta-substituted phenols is presented. Mols. and their radical structures were studied using ab initio methods with inclusion of correlation energy and DFT in order to calc. the O-H bond dissocn. enthalpies (BDEs) and vertical ionization potentials (IPs). Calcd. BDEs and IPs were compared with available exptl. values to ascertain the suitability of used methods, esp. for the description of the substituent induced changes in BDE and IP. MP2, MP3, and MP4 methods do not give reliable results, since they significantly underestimate substituent induced changes in BDE and do not reflect distinct effect of substituents related to para and meta position correctly. DFT/B3LYP method reflects the effect of substituents on BDE satisfactorily, though DBDEs are in narrower range than exptl. values. BDE of phenol was calcd. also using CCSD(T) method in various basis sets. Both, DFT and HF methods describe the effect of substituents on IP identically. However, DFT considerably underestimates individual values. 402-45-9 and 99-07-0 which are cas registry numbers of chemicals are mentioned. HF method gives IPs in very good agreement with exptl. data. Obtained results show that dependences of BDEs and IPs on Hammett consts. of the substituents are linear. Linearity of DFT BDE vs. IP dependence is even better than the dependences on Hammett consts. and obtained equations allow estg. of O-H BDEs of meta- and para-substituted phenols from calcd. IPs. .

Chemoenzymic synthesis of both enantiomers of fluoxetine: Chemoenzymic synthesis of both enantiomers of fluoxetine. Chenevert, Robert; Fortier, Genevieve (Fac.Several substances are used for example 402-45-9 and 33401-74-0 which are their cas registry numbers. Sci. Genie, Univ. Laval, Quebec, PQ G1K 7P4, Can.). Chem. Lett., (9), 1603-6 (English) 1991. CODEN: CMLTAG. ISSN: 0366-7022. DOCUMENT TYPE: Journal CA Section: 9 (Biochemical Methods) Section cross-reference(s): 2, 34 Both enantiomers of fluoxetine have been synthesized from Et benzoylacetate. The key step is the enantioselective redn. of the starting material by baker's yeast. .

Detail of "402-45-9"

4-Trifluoromethylphenol

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CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

CAS No.402-45-9 4-Trifluoromethylphenol

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CAS No.402-45-9 4-Trifluoromethylphenol

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CAS No.402-45-9 4-Trifluoromethylphenol

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CAS No.402-45-9 4-Trifluoromethylphenol

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