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Basic Information
CAS No.: 60719-13-3
Name: 2-TRIFLUOROMETHYLCYCLOHEPTANONE
Molecular Structure:
Molecular Structure of 60719-13-3 (2-TRIFLUOROMETHYLCYCLOHEPTANONE)
Formula: C8H11F3O
Molecular Weight: 180.17
Synonyms: 2-Trifluoromethylcycloheptanone;Trifluoromethylcycloheptanone;
Density: 1.171 g/cm3
Boiling Point: 181.2 °C at 760 mmHg
Flash Point: 72.5 °C
PSA: 17.07000
LogP: 2.69810
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Specification

The IUPAC name of 2-Trifluoromethylcycloheptanone is 2-(trifluoromethyl)cycloheptan-1-one. With the CAS registry number 60719-13-3, it is also named as Cycloheptanone,2-(trifluoromethyl)-. The product's category is Pharmacetical. In addition, its molecular formula is C8H11F3O and molecular weight is 180.16755.

The other characteristics of 2-Trifluoromethylcycloheptanone can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.399; (10)Molar Refractivity: 37.2 cm3; (11)Molar Volume: 153.7 cm3; (12)Polarizability: 14.74×10-24cm3; (13)Surface Tension: 26.1 dyne/cm; (14)Density: 1.171 g/cm3; (15)Flash Point: 72.5 °C; (16)Enthalpy of Vaporization: 41.75 kJ/mol; (17)Boiling Point: 181.2 °C at 760 mmHg; (18)Vapour Pressure: 0.862 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1CCCCCC1C(F)(F)F
(2)InChI: InChI=1/C8H11F3O/c9-8(10,11)6-4-2-1-3-5-7(6)12/h6H,1-5H2
(3)InChIKey: TXIFKBPXGOUFOF-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H11F3O/c9-8(10,11)6-4-2-1-3-5-7(6)12/h6H,1-5H2
(5)Std. InChIKey: TXIFKBPXGOUFOF-UHFFFAOYSA-N