Benzoic acid,5-bromo-2-chloro-, ethyl ester supplier

Name
ETHYL 5-BROMO-2-CHLOROBENZOATE
EINECS
CAS No. 76008-73-6
Article Data6
CAS DataBase
Density 1.532 g/cm³
Solubility
Melting Point 128-130 °C
Formula C₉H₈BrClO₂
Boiling Point 291.9 °C at 760 mmHg
Molecular Weight 263.518
Flash Point 130.3 °C
Transport Information
Appearance White to light yellow crystal powder
Safety 45-36/37/39-37/38/46-36
Risk Codes 20/22-22-20
Molecular Structure
Hazard Symbols Xn,Xi
Synonyms 5-Bromo-2-chlorobenzoicacid ethyl ester;Ethyl 5-bromo-2-chlorobenzoate;Benzoic acid, 5-bromo-2-chloro-, ethyl ester;
PSA 26.30000
LogP 3.27920

Benzoic acid,5-bromo-2-chloro-, ethyl ester Specification

The Benzoic acid,5-bromo-2-chloro-, ethyl ester, with the CAS registry number 76008-73-6, has the systematic name of ethyl 5-bromo-2-chlorobenzoate. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Aromatic Esters; Benzoic acid; Acids & Esters; Bromine Compounds; Chlorine Compounds; C8 to C9; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C₉H₈BrClO₂.

The characteristics of Benzoic acid,5-bromo-2-chloro-, ethyl ester are as followings: (1)ACD/LogP: 3.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.63; (4)ACD/LogD (pH 7.4): 3.63; (5)ACD/BCF (pH 5.5): 339.18; (6)ACD/BCF (pH 7.4): 339.18; (7)ACD/KOC (pH 5.5): 2253.64; (8)ACD/KOC (pH 7.4): 2253.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 55.24 cm³; (15)Molar Volume: 171.9 cm³; (16)Polarizability: 21.9×10^-24cm³; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.532 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 53.14 kJ/mol; (21)Boiling Point: 291.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0019 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(C(=O)OCC)cc(Br)cc1
(2)InChI: InChI=1/C9H8BrClO2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3
(3)InChIKey: AMGWDYLEMSMUIO-UHFFFAOYAH

Product Name

ETHYL 5-BROMO-2-CHLOROBENZOATE

Benzoic acid,5-bromo-2-chloro-, ethyl ester Specification

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