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23450-30-8

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Basic Information
CAS No.: 23450-30-8
Name: METHYL 4-BENZYLBENZOATE
Article Data: 55
Molecular Structure:
Molecular Structure of 23450-30-8 (METHYL 4-BENZYLBENZOATE)
Formula: C15H14O2
Molecular Weight: 226.275
Synonyms: p-Toluic acid, α-phenyl-, methyl ester;
Density: 1.094 g/cm3
Boiling Point: 342.4 °C at 760 mmHg
Flash Point: 153.1 °C
PSA: 26.30000
LogP: 3.06400
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Specification

The Benzoic acid,4-(phenylmethyl)-, methyl ester, with the CAS registry number of 23450-30-8, is also known as p-Toluic acid, α-phenyl-, methyl ester. This chemical's molecular formula is C15H14O2 and molecular weight is 226.27. What's more, its systematic name is Methyl 4-benzylbenzoate.

Physical properties about the Benzoic acid,4-(phenylmethyl)-, methyl ester are: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 892.01; (6)ACD/BCF (pH 7.4): 892.01; (7)ACD/KOC (pH 5.5): 4502.72; (8)ACD/KOC (pH 7.4): 4502.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 67.34 cm3; (15)Molar Volume: 206.7 cm3; (16)Surface Tension: 41 dyne/cm; (17)Density: 1.094 g/cm3; (18)Flash Point: 153.1 °C; (19)Enthalpy of Vaporization: 58.61 kJ/mol; (20)Boiling Point: 342.4 °C at 760 mmHg; (21)Vapour Pressure: 7.57E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccc(cc1)Cc2ccccc2
(2) InChI: InChI=1/C15H14O2/c1-17-15(16)14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
(3) InChIKey: JYTVUGDUMLIVTJ-UHFFFAOYAZ