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895-61-4

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Basic Information
CAS No.: 895-61-4
Name: 6,7-DIHYDROXYCOUMARIN-7-BENZYL ETHER
Molecular Structure:
Molecular Structure of 895-61-4 (6,7-DIHYDROXYCOUMARIN-7-BENZYL ETHER)
Formula: C16H12O4
Molecular Weight: 268.269
Synonyms: Coumarin,7-(benzyloxy)-6-hydroxy- (6CI,7CI,8CI);6-Hydroxy-7-benzyloxycoumarin;7-(Benzyloxy)-6-hydroxycoumarin;
Density: 1.339 g/cm3
Boiling Point: 503.8 °C at 760 mmHg
Flash Point: 193.7 °C
PSA: 59.67000
LogP: 3.07760
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Specification

The 2H-1-Benzopyran-2-one,6-hydroxy-7-(phenylmethoxy)-, with CAS registry number 895-61-4, has the systematic name of 7-(benzyloxy)-6-hydroxy-2H-chromen-2-one. Besides this, it is also called 6,7-Dihydroxycoumarin-7-benzyl ether. And the chemical formula of this chemical is C16H12O4.

Physical properties of 2H-1-Benzopyran-2-one,6-hydroxy-7-(phenylmethoxy)-: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 45.57; (6)ACD/BCF (pH 7.4): 41.82; (7)ACD/KOC (pH 5.5): 535.48; (8)ACD/KOC (pH 7.4): 491.42; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 72.81 cm3; (15)Molar Volume: 200.2 cm3; (16)Polarizability: 28.86×10-24cm3; (17)Surface Tension: 58.3 dyne/cm; (18)Density: 1.339 g/cm3; (19)Flash Point: 193.7 °C; (20)Enthalpy of Vaporization: 80.24 kJ/mol; (21)Boiling Point: 503.8 °C at 760 mmHg; (22)Vapour Pressure: 8.97E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/3Oc2cc(OCc1ccccc1)c(O)cc2\C=C\3
(2)InChI: InChI=1/C16H12O4/c17-13-8-12-6-7-16(18)20-14(12)9-15(13)19-10-11-4-2-1-3-5-11/h1-9,17H,10H2
(3)InChIKey: QKMATZIOKUNXOE-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C16H12O4/c17-13-8-12-6-7-16(18)20-14(12)9-15(13)19-10-11-4-2-1-3-5-11/h1-9,17H,10H2
(5)Std. InChIKey: QKMATZIOKUNXOE-UHFFFAOYSA-N