Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester supplier

Name
Methyl 2-bromomethyl-4-cyanobenzoate
EINECS
CAS No. 165111-46-6
Article Data15
CAS DataBase
Density 1.53 g/cm³
Solubility
Melting Point
Formula C₁₀H₈BrNO₂
Boiling Point 380.5 °C at 760 mmHg
Molecular Weight 254.083
Flash Point 183.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Bromomethyl-4-cyanobenzoic acid methyl ester;Methyl 2-(bromomethyl)-4-cyanobenzoate;
PSA 50.09000
LogP 2.23978

Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester Specification

The Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester, with the CAS registry number 165111-46-6, is also known as 2-Bromomethyl-4-cyanobenzoic acid methyl ester. This chemical's molecular formula is C₁₀H₈BrNO₂ and molecular weight is 254.08. What's more, its systematic name is methyl 2-(bromomethyl)-4-cyanobenzoate.

Physical properties of Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.08; (6)ACD/BCF (pH 7.4): 51.08; (7)ACD/KOC (pH 5.5): 581.3; (8)ACD/KOC (pH 7.4): 581.3; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 54.78 cm³; (15)Molar Volume: 165.6 cm³; (16)Polarizability: 21.71×10^-24cm³; (17)Surface Tension: 53.5 dyne/cm; (18)Density: 1.53 g/cm³; (19)Flash Point: 183.9 °C; (20)Enthalpy of Vaporization: 62.87 kJ/mol; (21)Boiling Point: 380.5 °C at 760 mmHg; (22)Vapour Pressure: 5.42E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cc(ccc1C(=O)OC)C#N
(2)InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
(3)InChIKey: QMLVCVLSZNSKJM-UHFFFAOYSA-N

Product Name

Methyl 2-bromomethyl-4-cyanobenzoate

Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester Specification

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