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31083-14-4

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Basic Information
CAS No.: 31083-14-4
Name: ETHYL 4-(TRIFLUOROMETHYL)BENZOATE
Molecular Structure:
Molecular Structure of 31083-14-4 (ETHYL 4-(TRIFLUOROMETHYL)BENZOATE)
Formula: C10H9F3O2
Molecular Weight: 218.17
Synonyms: Aceticacid, trifluoro-, 4-ethylphenyl ester (9CI);Acetic acid, trifluoro-,p-ethylphenyl ester (8CI);
Density: 1.238 g/cm3
Boiling Point: 189.086 °C at 760 mmHg
Flash Point: 42.652 °C
Hazard Symbols: F
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Specification

The Aceticacid, 2,2,2-trifluoro-, 4-ethylphenyl ester with CAS registry number of 31083-14-4 is also known as Aceticacid, trifluoro-, 4-ethylphenyl ester (9CI). The systematic name is (4-Ethylphenyl) 2,2,2-trifluoroacetate. In addition, the formula is C10H9F3O2 and the molecular weight is 218.17.

Physical properties about Aceticacid, 2,2,2-trifluoro-, 4-ethylphenyl ester are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 122.549; (6)ACD/BCF (pH 7.4): 122.549; (7)ACD/KOC (pH 5.5): 1087.483; (8)ACD/KOC (pH 7.4): 1087.483; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 47.6 cm3; (15)Molar Volume: 176.271 cm3; (16)Polarizability: 18.87×10-24cm3; (17)Surface Tension: 28.986 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 42.652 °C; (20)Enthalpy of Vaporization: 42.529 kJ/mol; (21)Boiling Point: 189.086 °C at 760 mmHg; (22)Vapour Pressure: 0.58 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: CCc1ccc(cc1)OC(=O)C(F)(F)F
2. InChI: InChI=1/C10H9F3O2/c1-2-7-3-5-8(6-4-7)15-9(14)10(11,12)13/h3-6H,2H2,1H3
3. InChIKey: XKNYPCCGMLNRFC-UHFFFAOYAQ
4. Std. InChI: InChI=1S/C10H9F3O2/c1-2-7-3-5-8(6-4-7)15-9(14)10(11,12)13/h3-6H,2H2,1H3
5. Std. InChIKey: XKNYPCCGMLNRFC-UHFFFAOYSA-N