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| CAS No.: | 25978-68-1 |
|---|---|
| Name: | 4-Cyano-3-methylBenzoic acid methyl ester |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C10H9NO2 |
| Molecular Weight: | 175.187 |
| Synonyms: | benzoic acid, 4-cyano-3-methyl-, methyl ester;Methyl 4-cyano-3-methylbenzoate;LogP |
| Density: | 1.15 g/cm3 |
| Boiling Point: | 311.8 °C at 760 mmHg |
| Flash Point: | 145.2 °C |
| PSA: | 50.09000 |
| LogP: | 1.65328 |
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Specification
The 4-Cyano-3-methylBenzoic acid methyl ester, with the CAS registry number 25978-68-1, is also known as Methyl 4-cyano-3-methylbenzoate. This chemical's molecular formula is C10H9NO2 and molecular weight is 175.186. What's more, its systematic name is Methyl 4-cyano-3-methylbenzoate.
Physical properties about 4-Cyano-3-methylBenzoic acid methyl ester are: (1)ACD/LogP: 2.31; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.53; (6)ACD/BCF (pH 7.4): 33.53; (7)ACD/KOC (pH 5.5): 430.01; (8)ACD/KOC (pH 7.4): 430.01; (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: 1.53; (14)Molar Refractivity: 47.05 cm3; (15)Molar Volume: 152.2 cm3; (16)Polarizability: 18.65×10-24cm3; (17)Surface Tension: 45.4 dyne/cm ; (18)Density: 1.15 g/cm3; (19)Flash Point: 145.2 °C; (20)Enthalpy of Vaporization: 55.27 kJ/mol; (21)Boiling Point: 311.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000551 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1C)C(=O)OC
(2) InChI: InChI=1/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
(3) InChIKey: LIXWSMOADOOTOR-UHFFFAOYAI