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69736-33-0

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Basic Information
CAS No.: 69736-33-0
Name: 3-BENZYLOXYPHENYLGLYOXAL HYDRATE
Molecular Structure:
Molecular Structure of 69736-33-0 (3-BENZYLOXYPHENYLGLYOXAL HYDRATE)
Formula: C15H14O4
Molecular Weight: 258.27
Synonyms: 3-BENZYLOXYPHENYLGLYOXAL HYDRATE;3-Benzyloxyphenylglyoxal hydrate 95%;3-BENZYLOXYPHENYLGLYOXAL HYDRATE, 95+%;Zinc04204415
Boiling Point: 455.9 °C at 760 mmHg
Flash Point: 229.5 °C
Hazard Symbols: IrritantXi
PSA: 66.76000
LogP: 1.75900
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Specification

This chemical is called 3-Benzyloxyphenylglyoxal hydrate, and its CAS registry number is 69736-33-0. With the molecular formula of C15H14O4, its molecular weight is 258.27.

Other characteristics of the 3-Benzyloxyphenylglyoxal hydrate can be summarised as followings: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.71; (6)ACD/BCF (pH 7.4): 6.71; (7)ACD/KOC (pH 5.5): 135.92; (8)ACD/KOC (pH 7.4): 135.92; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 43.37 Å2; (13)Flash Point: 229.5 °C; (14)Enthalpy of Vaporization: 75.42 kJ/mol; (15)Boiling Point: 455.9 °C at 760 mmHg; (16)Vapour Pressure: 4.18E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O.O=CC(=O)c2cc(OCc1ccccc1)ccc2
2.InChI: InChI=1/C15H12O3.H2O/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12;/h1-10H,11H2;1H2
3.InChIKey: WNLPDSSFCPHKRZ-UHFFFAOYAI