Methyl 3-bromo-2-bromomethylbenzoate supplier

Name
Methyl 3-bromo-2-bromomethylbenzoate
EINECS
CAS No. 337536-14-8
Article Data38
CAS DataBase
Density 1.780 g/cm³
Solubility
Melting Point
Formula C₉H₈Br₂O₂
Boiling Point 344.897 °C at 760 mmHg
Molecular Weight 307.969
Flash Point 162.388 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Bromo-2-bromomethylbenzoicacid methyl ester;Methyl 3-bromo-2-bromomethylbenzoate;benzoic acid, 3-bromo-2-(bromomethyl)-, methyl ester;
PSA 26.30000
LogP 3.13060

Methyl 3-bromo-2-bromomethylbenzoate Specification

The Methyl 3-bromo-2-bromomethylbenzoate, with the CAS registry number 337536-14-8, is also called benzoic acid, 3-bromo-2-(bromomethyl)-, methyl ester. It is a kind of organics, and should be stored at cool and dry environment. And the molecular formula of the chemical is C₉H₈Br₂O₂.

The characteristics of Methyl 3-bromo-2-bromomethylbenzoate are as followings: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 309; (6)ACD/BCF (pH 7.4): 309; (7)ACD/KOC (pH 5.5): 2106; (8)ACD/KOC (pH 7.4): 2106; (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: 1.59; (14)Molar Refractivity: 58.364 cm³; (15)Molar Volume: 173.003 cm³; (16)Polarizability: 23.137×10^-24cm³; (17)Surface Tension: 46.417 dyne/cm; (18)Density: 1.78 g/cm³; (19)Flash Point: 162.388 °C; (20)Enthalpy of Vaporization: 58.891 kJ/mol; (21)Boiling Point: 344.897 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCc1c(cccc1Br)C(=O)OC
(2)InChI: InChI=1/C9H8Br2O2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10/h2-4H,5H2,1H3
(3)InChIKey: WMILMIDBWBQPAB-UHFFFAOYAV

Product Name

Methyl 3-bromo-2-bromomethylbenzoate

Methyl 3-bromo-2-bromomethylbenzoate Specification

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