Name: Ethyl 4-bromo-2-(trifluoromethoxy)benzoate
SKU: 933785-18-3

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Basic Information

Molecular Structure:
CAS No.:	933785-18-3
Name:	Ethyl 4-bromo-2-(trifluoromethoxy)benzoate
Article Data:	3

Formula:	C₉H₆BrF₃O₃
Molecular Weight:	299.044
Synonyms:	methyl 4-bromo-2-(trifluoromethoxy)benzoate;benzoic acid, 4-bromo-2-(trifluoromethoxy)-, methyl ester;
EINECS:	1533716-785-6
Density:	1.626 g/cm³
Boiling Point:	265.9 °C at 760 mmHg
Flash Point:	114.6 °C
PSA:	35.53000
LogP:	3.13430

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Specification

The Ethyl 4-bromo-2-(trifluoromethoxy)benzoate, with the CAS registry number 933785-18-3, is also called benzoic acid, 4-bromo-2-(trifluoromethoxy)-, methyl ester. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₉H₆BrF₃O₃.

The characteristics of Ethyl 4-bromo-2-(trifluoromethoxy)benzoate are as followings: (1)ACD/LogP: 3.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.95; (4)ACD/LogD (pH 7.4): 3.95; (5)ACD/BCF (pH 5.5): 589.91; (6)ACD/BCF (pH 7.4): 589.91; (7)ACD/KOC (pH 5.5): 3349.12; (8)ACD/KOC (pH 7.4): 3349.12; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 52.85 cm³; (15)Molar Volume: 183.9 cm³; (16)Polarizability: 20.95×10^-24cm³; (17)Surface Tension: 33.6 dyne/cm; (18)Density: 1.626 g/cm³; (19)Flash Point: 114.6 °C; (20)Enthalpy of Vaporization: 50.39 kJ/mol; (21)Boiling Point: 265.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0089 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1c(OC(F)(F)F)cc(Br)cc1
(2)InChI: InChI=1/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3
(3)InChIKey: QWWIUYXPVVJVNS-UHFFFAOYAI