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714237-95-3

Basic Information
CAS No.: 714237-95-3
Name: Methyl 5-bromo-2-cyanobenzoate
Molecular Structure:
Molecular Structure of 714237-95-3 (Methyl 5-bromo-2-cyanobenzoate)
Formula: C9H6BrNO2
Molecular Weight: 240.05344
Synonyms: Methyl 5-bromo-2-cyano-benzoate;
Density: 1.608 g/cm3
Boiling Point: 337.732 °C at 760 mmHg
Flash Point: 158.055 °C
PSA: 50.09000
LogP: 2.10738
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Specification

The CAS registry number of Benzoic acid, 5-bromo-2-cyano-, methyl ester is 714237-95-3. This chemical's molecular formula is C9H6BrNO2 and molecular weight is 240.05344. What's more, its systematic name is called Methyl 5-bromo-2-cyano-benzoate.

Physical properties about Benzoic acid, 5-bromo-2-cyano-, methyl ester are: (1)ACD/LogP: 1.92; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.915; (4)ACD/LogD (pH 7.4): 1.915; (5)ACD/BCF (pH 5.5): 16.795; (6)ACD/BCF (pH 7.4): 16.795; (7)ACD/KOC (pH 5.5): 262.18; (8)ACD/KOC (pH 7.4): 262.18; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 50.154 cm3; (15)Molar Volume: 149.241 cm3; (16)Polarizability: 19.882×10-24 cm3; (17)Surface Tension: 55.827 dyne/cm; (18)Density: 1.608 g/cm3; (19)Flash Point: 158.055 °C; (20)Enthalpy of Vaporization: 58.102 kJ/mol; (21)Boiling Point: 337.732 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1cc(ccc1C#N)Br
(2) InChI: InChI=1/C9H6BrNO2/c1-13-9(12)8-4-7(10)3-2-6(8)5-11/h2-4H,1H3
(3) InChIKey: JYCDKDCBYOOZLW-UHFFFAOYAR