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Benzo[a]pyrene-1,6-dione,radical ion(1-) (9CI)

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Name

Benzo[a]pyrene-1,6-dione,radical ion(1-) (9CI)

EINECS N/A
CAS No. 64133-79-5 Density 1.426 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C20H10O2 Boiling Point 545.7 °C at 760 mmHg
Molecular Weight 282.2922 Flash Point 200.2 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 64133-79-5 (Benzo(A)pyrene-1,6-dione, radical ion(1-)) Hazard Symbols N/A
Synonyms

Benzo[a]pyrene-1,6-quinone;

 

Benzo[a]pyrene-1,6-dione,radical ion(1-) (9CI) Specification

The Benzo[a]pyrene-1,6-dione,radical ion(1-) (9CI), with the CAS registry number 64133-79-5, is also known as Benzo[a]pyrene-1,6-quinone. This chemical's molecular formula is C20H10O2 and molecular weight is 282.2922. What's more, its systematic name is called Benzo[pqr]tetraphene-1,6-dione.

Physical properties about Benzo[a]pyrene-1,6-dione,radical ion(1-) (9CI) are: (1)ACD/LogP: 4.81; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.81; (4)ACD/LogD (pH 7.4): 4.81; (5)ACD/BCF (pH 5.5): 2651.32; (6)ACD/BCF (pH 7.4): 2651.32; (7)ACD/KOC (pH 5.5): 9819.95; (8)ACD/KOC (pH 7.4): 9819.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.788; (14)Molar Refractivity: 83.67 cm3; (15)Molar Volume: 197.8 cm3; (16)Polarizability: 33.17×10-24 cm3; (17)Surface Tension: 71 dyne/cm; (18)Density: 1.426 g/cm3; (19)Flash Point: 200.2 °C; (20)Enthalpy of Vaporization: 82.46 kJ/mol; (21)Boiling Point: 545.7 °C at 760 mmHg; (22)Vapour Pressure: 5.79E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1ccccc1c5c4c2ccc3\C=C/C(=O)c(c34)cc5
(2) InChI: InChI=1/C20H10O2/c21-17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22/h1-10H
(3) InChIKey: OXWHZARNAGLRFL-UHFFFAOYAG

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