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Benzoicacid, 5-bromo-4-chloro-2-fluoro-

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Name

Benzoicacid, 5-bromo-4-chloro-2-fluoro-

EINECS N/A
CAS No. 289038-22-8 Density 1.887 g/cm3
PSA 37.30000 LogP 2.93980
Solubility N/A Melting Point N/A
Formula C7H3BrClFO2 Boiling Point 329.1 °C at 760 mmHg
Molecular Weight 253.455 Flash Point 152.8 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 289038-22-8 (5-BROMO-4-CHLORO-2-FLUOROBENZOIC ACID) Hazard Symbols IrritantXi
Synonyms

5-bromo-4-chloro-2-fluorobenzoic acid;benzoic acid, 5-bromo-4-chloro-2-fluoro-;

Article Data 1

Benzoicacid, 5-bromo-4-chloro-2-fluoro- Specification

The Benzoicacid, 5-bromo-4-chloro-2-fluoro-, with the CAS registry number 289038-22-8, has the systematic name of 5-bromo-4-chloro-2-fluorobenzoic acid. It belongs to the following product categories: Blocks; Bromides; Carboxes; Benzoic acid; Acids & Esters; Bromine Compounds; Chlorine Compounds; Fluorine Compounds. And the molecular formula of the chemical is C7H3BrClFO2.

The characteristics of Benzoicacid, 5-bromo-4-chloro-2-fluoro- are as followings: (1)ACD/LogP: 2.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.16; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 45.76 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 18.14×10-24cm3; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.887 g/cm3; (19)Flash Point: 152.8 °C; (20)Enthalpy of Vaporization: 60.33 kJ/mol; (21)Boiling Point: 329.1 °C at 760 mmHg; (22)Vapour Pressure: 7.31E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(cc(Br)c(Cl)c1)C(=O)O
(2)InChI: InChI=1/C7H3BrClFO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
(3)InChIKey: GJVIVXZNTOVQRG-UHFFFAOYAM

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