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CAS No.: | 318528-53-9 |
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Name: | Benzoic acid, 3-cyano-4-ethoxy-, methyl ester (9CI) |
Molecular Structure: | |
Formula: | C11H11NO3 |
Molecular Weight: | 205.21 |
Synonyms: | Methyl 3-cyano-4-ethoxybenzoate; |
Density: | 1.174 g/cm3 |
Boiling Point: | 351.319 °C at 760 mmHg |
Flash Point: | 153.434 °C |
Solubility: | at 25 deg C (mg/L): 485.7 |
PSA: | 59.32000 |
LogP: | 1.74358 |
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The Benzoic acid,3-cyano-4-ethoxy-, methyl ester, with the CAS registry number 318528-53-9, belongs to the product category of Ethoxy. This chemical's molecular formula is C11H11NO3 and molecular weight is 205.21. What's more, its systematic name is Methyl 3-cyano-4-ethoxybenzoate.
Physical properties of Benzoic acid,3-cyano-4-ethoxy-, methyl ester are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 69; (6)ACD/BCF (pH 7.4): 69; (7)ACD/KOC (pH 5.5): 718; (8)ACD/KOC (pH 7.4): 718; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.32 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 53.428 cm3; (15)Molar Volume: 174.865 cm3; (16)Polarizability: 21.181×10-24 cm3; (17)Surface Tension: 46.07 dyne/cm; (18)Density: 1.174 g/cm3; (19)Flash Point: 153.434 °C; (20)Enthalpy of Vaporization: 59.601 kJ/mol; (21)Boiling Point: 351.319 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOc1ccc(cc1C#N)C(=O)OC
(2)InChI: InChI=1S/C11H11NO3/c1-3-15-10-5-4-8(11(13)14-2)6-9(10)7-12/h4-6H,3H2,1-2H3
(3)InChIKey: QROOLSGRAPIRGK-UHFFFAOYSA-N