-
Name
3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER
- EINECS
- CAS No. 82702-31-6
- Article Data11
- CAS DataBase
- Density 1.577 g/cm3
- Solubility
- Melting Point 26-28
- Formula C8H6BrFO2
- Boiling Point 245.3 °C at 760 mmHg
- Molecular Weight 233.037
- Flash Point 102.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes 22
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 3-Bromo-4-fluorobenzoicacid methyl ester;Methyl 3-bromo-4-fluorobenzoate;Methyl4-fluoro-3-Bromobenzoate;Benzoic acid, 3-bromo-4-fluoro-, methyl ester;
- PSA 26.30000
- LogP 2.37480
Methyl 3-bromo-4-fluorobenzoate Specification
The Benzoicacid, 3-bromo-4-fluoro-, methyl ester, with the CAS registry number 82702-31-6, has the systematic name and IUPAC name of methyl 3-bromo-4-fluorobenzoate. It belongs to the following product categories: Blocks; Bromides; Carboxes; Fluoro Compounds; Aromatic Esters; Acids & Esters; Bromine Compounds; Fluorine Compounds. And the molecular formula of the chemical is C8H6BrFO2. What's more, it should be kept cold.
The characteristics of Benzoicacid, 3-bromo-4-fluoro-, methyl ester are as followings: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.69; (6)ACD/BCF (pH 7.4): 89.69; (7)ACD/KOC (pH 5.5): 869.71; (8)ACD/KOC (pH 7.4): 869.71; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 45.7 cm3; (15)Molar Volume: 147.7 cm3; (16)Polarizability: 18.12×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.577 g/cm3; (19)Flash Point: 102.1 °C; (20)Enthalpy of Vaporization: 48.24 kJ/mol; (21)Boiling Point: 245.3 °C at 760 mmHg; (22)Vapour Pressure: 0.029 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1ccc(C(=O)OC)cc1Br
(2)InChI: InChI=1/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
(3)InChIKey: JVORYGNKYAXATM-UHFFFAOYAN
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