ChemicalBook--->CAS DataBase List--->75091-93-9

75091-93-9

75091-93-9 Structure

75091-93-9 Structure
IdentificationBack Directory
[Name]

trans-4-(Trifluoromethyl)cyclohexanol
[CAS]

75091-93-9
[Synonyms]

trans-4-(Trifluoromethyl)
trans-4-(Trifluoromethyl)cyclohexanol
trans (e,e)-4-trifluoromethylcyclohexanol
Cyclohexanol, 4-(trifluoromethyl)-, trans-
[Molecular Formula]

C7H11F3O
[MDL Number]

MFCD12964322
[MOL File]

75091-93-9.mol
[Molecular Weight]

168.16
Chemical PropertiesBack Directory
[Boiling point ]

160.4±35.0 °C(Predicted)
[density ]

1.231±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,2-8°C
[pka]

14.88±0.40(Predicted)
[Appearance]

Colorless to light yellow Solid
[InChI]

InChI=1S/C7H11F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5-6,11H,1-4H2/t5-,6-
[InChIKey]

VJUJYNJEPPWWHS-IZLXSQMJSA-N
[SMILES]

[C@@H]1(O)CC[C@@H](C(F)(F)F)CC1
Safety DataBack Directory
[HS Code ]

2906190090
Spectrum DetailBack Directory
[Spectrum Detail]

trans-4-(Trifluoromethyl)cyclohexanol(75091-93-9)1HNMR
Hazard InformationBack Directory
[Synthesis]

4-Trifluoromethylphenol

402-45-9

cis-4-(Trifluoromethyl)cyclohexanol

75091-92-8

Step A: Synthesis of 4-trifluoromethylcyclohexanol; 4-hydroxytrifluorotoluene (5 g, 30.8 mmol) was placed in an autoclave reactor, dissolved in acetic acid (15 ml) and platinum oxide (PtO, 500 mg) was added as a catalyst. The reactor was pressurized using hydrogen (50 psi) and the reaction was carried out for 16 h at room temperature. Upon completion of the reaction, the reaction mixture was filtered through a bed of diatomaceous earth and the filtrate was neutralized with 1N sodium hydroxide solution and subsequently extracted with diethyl ether. The organic phase was dried over anhydrous magnesium sulfate (MgSO4) and concentrated in vacuum at room temperature to give trans-4-(trifluoromethyl)cyclohexanol (4.5 g, 87% yield). MS [M + H]+ = 169 (corresponding to M + 1).

[References]

[1] Patent: WO2008/7930, 2008, A1. Location in patent: Page/Page column 27
[2] Journal of Organic Chemistry USSR (English Translation), 1970, vol. 6, # 10, p. 2063 - 2067
[3] Zhurnal Organicheskoi Khimii, 1970, vol. 6, # 10, p. 2055 - 2060
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