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2H-1-Benzopyran-2-one,4,5,7-trihydroxy-3-phenyl-

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Name

2H-1-Benzopyran-2-one,4,5,7-trihydroxy-3-phenyl-

EINECS N/A
CAS No. 4222-02-0 Density 1.579 g/cm3
PSA 90.90000 LogP 2.57680
Solubility N/A Melting Point 268-272 °C
Formula C15H10O5 Boiling Point 590.955 °C at 760 mmHg
Molecular Weight 270.241 Flash Point 231.219 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 4222-02-0 (4,5,7-TRIHYDROXY-3-PHENYLCOUMARIN) Hazard Symbols IrritantXi
Synonyms

Coumarin,4,5,7-trihydroxy-3-phenyl- (6CI,7CI,8CI);3-Phenyl-4,5,7-trihydroxycoumarin;4,5,7-Trihydroxy-3-phenylcoumarin;

 

2H-1-Benzopyran-2-one,4,5,7-trihydroxy-3-phenyl- Specification

The CAS register number of 2H-1-Benzopyran-2-one,4,5,7-trihydroxy-3-phenyl- is 4222-02-0. It also can be called as 3-Phenyl-4,5,7-trihydroxycoumarin and the systematic name about this chemical is 4,5,7-trihydroxy-3-phenyl-2H-chromen-2-one. The molecular formula about this chemical is C15H10O5 and the molecular weight is 270.2369. It belongs to the following product categories which include API intermediates; Building Blocks; Coumarins; Heterocyclic Building Blocks and so on.

Physical properties about 2H-1-Benzopyran-2-one,4,5,7-trihydroxy-3-phenyl- are: (1)ACD/LogP: 3.96; (2)ACD/LogD (pH 5.5): 2; (3)ACD/BCF (pH 5.5): 5; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 44; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 86.99 Å2; (11)Index of Refraction: 1.748; (12)Molar Refractivity: 69.557 cm3; (13)Molar Volume: 171.113 cm3; (14)Polarizability: 27.574x10-24cm3; (15)Surface Tension: 84.943 dyne/cm; (16)Density: 1.579 g/cm3; (17)Flash Point: 231.219 °C; (18)Enthalpy of Vaporization: 91.416 kJ/mol; (19)Boiling Point: 590.955 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc2cc(O)cc1OC(=O)/C(=C(/O)c12)c3ccccc3
(2)InChI: InChI=1/C15H10O5/c16-9-6-10(17)13-11(7-9)20-15(19)12(14(13)18)8-4-2-1-3-5-8/h1-7,16-18H
(3)InChIKey: RUSXZMPXIYUKLA-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C15H10O5/c16-9-6-10(17)13-11(7-9)20-15(19)12(14(13)18)8-4-2-1-3-5-8/h1-7,16-18H
(5)Std. InChIKey: RUSXZMPXIYUKLA-UHFFFAOYSA-N

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