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Methyl 4-cyano-3-methylbenzoate

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Name

Methyl 4-cyano-3-methylbenzoate

EINECS N/A
CAS No. 25978-68-1 Density 1.15 g/cm3
PSA 50.09000 LogP 1.65328
Solubility N/A Melting Point N/A
Formula C10H9NO2 Boiling Point 311.8 °C at 760 mmHg
Molecular Weight 175.187 Flash Point 145.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25978-68-1 (4-Cyano-3-methylBenzoic  acid  methyl  ester) Hazard Symbols N/A
Synonyms

benzoic acid, 4-cyano-3-methyl-, methyl ester;Methyl 4-cyano-3-methylbenzoate;LogP

Article Data 8

Methyl 4-cyano-3-methylbenzoate 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

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