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15485-80-0

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Basic Information
CAS No.: 15485-80-0
Name: 4H-1-BENZOPYRAN-4-ONE
Article Data: 12
Molecular Structure:
Molecular Structure of 15485-80-0 (4H-1-BENZOPYRAN-4-ONE)
Formula: C15H9NO5
Molecular Weight: 283.24
Synonyms: Isoflavone,7-hydroxy-4'-nitro- (6CI,7CI,8CI);
Density: 1.494 g/cm3
Melting Point: 290-292℃
Boiling Point: 530.788 °C at 760 mmHg
Flash Point: 274.811 °C
Solubility: Slightly soluble in water.
PSA: 96.26000
LogP: 3.59700
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Specification

The 7-Hydroxy-4'-nitroisoflavone, with CAS registry number of 15485-80-0, has the systematic name of 7-hydroxy-3-(4-nitrophenyl)-4H-chromen-4-one. And its IUPAC name is the same. Besides this, it is also named 4H-1-benzopyran-4-one, 7-hydroxy-3-(4-nitrophenyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 81.35 Å2; (7)Index of Refraction: 1.692; (8)Molar Refractivity: 72.63 cm3; (9)Molar Volume: 189.5 cm3; (10)Polarizability: 28.79×10-24cm3; (11)Surface Tension: 69.8 dyne/cm; (12)Enthalpy of Vaporization: 83.64 kJ/mol; (13)Vapour Pressure: 6.98E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: [O-][N+](=O)c3ccc(C=1C(=O)c2c(OC=1)cc(O)cc2)cc3
(2)InChI: InChI=1/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
(3)InChIKey: CEESSYSSRMOMDE-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H9NO5/c17-11-5-6-12-14(7-11)21-8-13(15(12)18)9-1-3-10(4-2-9)16(19)20/h1-8,17H
(5)Std. InChIKey: CEESSYSSRMOMDE-UHFFFAOYSA-N