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19225-17-3

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Basic Information
CAS No.: 19225-17-3
Name: 4,7-DIHYDROXY-3-PHENYLCOUMARIN
Article Data: 6
Molecular Structure:
Molecular Structure of 19225-17-3 (4,7-DIHYDROXY-3-PHENYLCOUMARIN)
Formula: C15H10O4
Molecular Weight: 254.2375
Synonyms: Coumarin,4,7-dihydroxy-3-phenyl- (6CI,7CI,8CI);3-Phenyl-4,7-dihydroxycoumarin;4,7-Dihydroxy-3-phenylcoumarin;
Density: 1.472g/cm3
Boiling Point: 511.48 °C at 760 mmHg
Flash Point: 200.652 °C
PSA: 70.67000
LogP: 2.87120
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Specification

The CAS register number of 2H-1-Benzopyran-2-one,4,7-dihydroxy-3-phenyl- is 19225-17-3. It also can be called as 3-Phenyl-4,7-dihydroxycoumarin and the IUPAC name about this chemical is 2,7-dihydroxy-3-phenylchromen-4-one. The molecular formula about this chemical is C15H10O4 and the molecular weight is 254.2375.

Physical properties about 2H-1-Benzopyran-2-one,4,7-dihydroxy-3-phenyl- are: (1)ACD/LogP: 3.65; (2)ACD/LogD (pH 5.5): 2; (3)ACD/BCF (pH 5.5): 6; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 57; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 66.76 Å2; (11)Index of Refraction: 1.713; (12)Molar Refractivity: 67.675 cm3; (13)Molar Volume: 172.683 cm3; (14)Polarizability: 26.828x10-24cm3; (15)Surface Tension: 72.711 dyne/cm; (16)Density: 1.472 g/cm3; (17)Flash Point: 200.652 °C; (18)Enthalpy of Vaporization: 82.386 kJ/mol; (19)Boiling Point: 511.48 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc2c(c1)OC(=O)/C(=C2/O)c3ccccc3
(2)InChI: InChI=1/C15H10O4/c16-10-6-7-11-12(8-10)19-15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,16-17H
(3)InChIKey: APFWLFUGBMRXCS-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,16-17H
(5)Std. InChIKey: APFWLFUGBMRXCS-UHFFFAOYSA-N

The toxicity data are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 600mg/kg (600mg/kg)   Medicina et Pharmacologia Experimentalis. Vol. 17, Pg. 497, 1967.