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347840-01-1

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Basic Information
CAS No.: 347840-01-1
Name: BENZYL-D5 BENZOATE
Molecular Structure:
Molecular Structure of 347840-01-1 (BENZYL-D5 BENZOATE)
Formula: C14H7D5O2
Molecular Weight: 217.27
Synonyms: Benzyl-d5 benzoate;
Density: 1.156 g/cm3
Boiling Point: 324.129 °C at 760 mmHg
Flash Point: 147.877 °C
PSA: 26.30000
LogP: 3.04360
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Specification

The Benzene-d5-methanol, benzoate (9CI), with the CAS registry number of 347840-01-1, is also known as Benzyl-d5 benzoate. This chemical's molecular formula is C14H7D5O2 and molecular weight is 217.27. What's more, its systematic name is called (2H5)Phenylmethyl benzoate.

Physical properties about Benzene-d5-methanol, benzoate (9CI) are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.811; (4)ACD/LogD (pH 7.4): 3.811; (5)ACD/BCF (pH 5.5): 463.653; (6)ACD/BCF (pH 7.4): 463.653; (7)ACD/KOC (pH 5.5): 2818.801; (8)ACD/KOC (pH 7.4): 2818.801; (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: 1.579; (14)Molar Refractivity: 62.513 cm3; (15)Molar Volume: 188.028 cm3; (16)Surface Tension: 44.001 dyne/cm; (17)Density: 1.156 g/cm3; (18)Flash Point: 147.877 °C; (19)Enthalpy of Vaporization: 56.613 kJ/mol; (20)Boiling Point: 324.129 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c(c(c1[2H])[2H])COC(=O)c2ccccc2)[2H])[2H]
(2) InChI: InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2/i1D,3D,4D,7D,8D
(3) InChIKey: SESFRYSPDFLNCH-DYVTXVBDEC