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| CAS No.: | 1031927-03-3 |
|---|---|
| Name: | Methyl 2-bromo-5-cyanobenzoate |
| Molecular Structure: | |
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| Formula: | C9H6BrNO2 |
| Molecular Weight: | 240.056 |
| Synonyms: | Methyl 2-bromo-5-cyanobenzoate;4-Bromo-3-(methoxycarbonyl)benzonitrile;2-broMo-5-cyanobenzoic acid Methyl ester;Benzoic acid, 2-bromo-5-cyano-, methyl ester |
| Density: | 1.6 g/cm3 |
| Boiling Point: | 307.2 °C at 760 mmHg |
| Flash Point: | 139.6 °C |
| PSA: | 50.09000 |
| LogP: | 2.10738 |
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Specification
The Benzoicacid, 2-bromo-5-cyano-, methyl ester, with the CAS registry number 1031927-03-3. This chemical's molecular formula is C9H6BrNO2 and molecular weight is 240.05. What's more, its systematic name is methyl 2-bromo-5-cyano-benzoate.
Physical properties of Benzoicacid, 2-bromo-5-cyano-, methyl ester are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 2.16; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 50.09 Å2; (9)Index of Refraction: 1.586; (10)Molar Refractivity: 50.15 cm3; (11)Molar Volume: 149.2 cm3; (12)Polarizability: 19.88×10-24 cm3; (13)Surface Tension: 55.8 dyne/cm; (14)Density: 1.6 g/cm3; (15)Flash Point: 139.6 °C; (16)Enthalpy of Vaporization: 54.78 kJ/mol; (17)Boiling Point: 307.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000734 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(ccc1Br)C#N
(2)InChI: InChI=1/C9H6BrNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
(3)InChIKey: SILKGSBMCDUFGF-UHFFFAOYAI