CAS No.75091-99-5,4-(TRIFLUOROMETHYL)CYCLOHEXANONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	75091-99-5
Name:	4-(TRIFLUOROMETHYL)CYCLOHEXANONE
Article Data:	10

Formula:	C₇H₉F₃O
Molecular Weight:	166.143
Synonyms:	4-(Trifluoromethyl)cyclohexanone;
Density:	1.221 g/cm³
Boiling Point:	156.246 °C at 760 mmHg
Flash Point:	53.308 °C
Hazard Symbols:	Xi
Risk Codes:	10-20/21/22
Safety:	16-23-24/25-36/37/39
PSA:	17.07000
LogP:	2.30800

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Specification

The IUPAC name of 4-(Trifluoromethyl)cyclohexan-1-one is 4-(trifluoromethyl)cyclohexan-1-one. With the CAS registry number 75091-99-5, it is also named as Cyclohexanone,4-(trifluoromethyl)-. The product's category is Ring Systems. In addition, its molecular formula is C₇H₉F₃O and molecular weight is 166.14.

The other characteristics of 4-(Trifluoromethyl)cyclohexan-1-one can be summarized as: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.254; (6)ACD/BCF (pH 7.4): 4.254; (7)ACD/KOC (pH 5.5): 98.115; (8)ACD/KOC (pH 7.4): 98.115; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.395; (14)Molar Refractivity: 32.589 cm³; (15)Molar Volume: 136.02 cm³; (16)Polarizability: 12.919×10^-24cm³; (17)Surface Tension: 26.154 dyne/cm; (18)Density: 1.221 g/cm³; (19)Flash Point: 53.308 °C; (20)Enthalpy of Vaporization: 39.296 kJ/mol; (21)Boiling Point: 156.246 °C at 760 mmHg; (22)Vapour Pressure: 2.916 mmHg at 25 °C.

Preparation of 4-(Trifluoromethyl)cyclohexan-1-one: this chemical can be prepared by 4-trifluoromethylcyclohexanol.

This reaction needs pyridinium chlorochromate and CH₂Cl₂ at temperature of 20 °C for 2 hours. The yield is 57 %.

Uses of 4-(Trifluoromethyl)cyclohexan-1-one: it can be used to produce 4-trifluoromethylcyclohexanone oxime.

This reaction needs hydroxylamine hydrochloride, sodium acetate and H₂O at temperature of 60 °C for 1 hour. The yield is 64 %.

When you are using this chemical, please be cautious about it as the following: it is flammable, so please keep away from sources of ignition. It is also harmful by inhalation, in contact with skin and if swallowed. Please do not breathe vapour. Moreover, you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1CC(=O)CCC1C(F)(F)F
(2)InChI: InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
(3)InChIKey: IPQDZFUZVJKAKZ-UHFFFAOYSA-N