4-Methoxycarbonylmethylbenzoic acid methyl ester,52787-14-1 buy,Methyl 4-(2-methoxy-2-oxoethyl)benzoate price,4-methoxycarbonylmethyl-benzoic acid methyl ester 52787-14-1 supplier

Details:

1. Introduction of 4-Methoxycarbonylmethylbenzoic acid methyl ester

4-Methoxycarbonylmethylbenzoic acid methyl ester, with CAS registry number 52787-14-1, has the systematic name of methyl 4-(2-methoxy-2-oxoethyl)benzoate. Besides this, it is also called Benzeneacetic acid, 4-(methoxycarbonyl)-,methyl ester. And the chemical formula of this chemical is C11H12O4.

2. Basic Information of 4-Methoxycarbonylmethylbenzoic acid methyl ester

1). Properties

Physical properties of Benzeneacetic acid, 4-(methoxycarbonyl)-,methyl ester: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 237; (8)ACD/KOC (pH 7.4): 237; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 ?2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 53.983 cm3; (15)Molar Volume: 180.132 cm³; (16)Polarizability: 21.401×10-24cm³; (17)Surface Tension: 40.08 dyne/cm; (18)Density: 1.156 g/cm³; (19)Flash Point: 145.419 °C; (20)Enthalpy of Vaporization: 53.791 kJ/mol; (21)Boiling Point: 298.021 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.

2). Descriptors of Structure

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)Cc1ccc(cc1)C(=O)OC
(2)InChI: InChI=1/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3
(3)InChIKey: QAQYBHOZQQRJBA-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3
(5)Std. InChIKey: QAQYBHOZQQRJBA-UHFFFAOYSA-N