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63041-91-8

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Basic Information
CAS No.: 63041-91-8
Name: 7-NITROBENZ[A,H]ANTHRACENE
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 63041-91-8 (7-NITROBENZ[A,H]ANTHRACENE)
Formula: C22H13NO2
Molecular Weight: 323.351
Synonyms: Dibenz[a,h]anthracene,7-nitro- (9CI);7-Nitrodibenz[a,h]anthracene;
Density: 1.36 g/cm3
Boiling Point: 578 °C at 760 mmHg
Flash Point: 284 °C
PSA: 45.82000
LogP: 6.73080
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Specification

The Benzo[k]benz[a]anthracene,7-nitro-, with the CAS registry number 63041-91-8, is also known as Dibenz(a,h)anthracene, 7-nitro-. This chemical's molecular formula is C22H13NO2 and molecular weight is 323.34. Its IUPAC name is called 14-nitronaphtho[1,2-b]phenanthrene.

Physical properties of Benzo[k]benz[a]anthracene,7-nitro-: (1)ACD/LogP: 6.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.87; (4)ACD/LogD (pH 7.4): 6.87; (5)ACD/BCF (pH 5.5): 98184.52; (6)ACD/BCF (pH 7.4): 98184.52; (7)ACD/KOC (pH 5.5): 130281.7; (8)ACD/KOC (pH 7.4): 130281.7; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.827; (12)Molar Refractivity: 104.16 cm3; (13)Molar Volume: 237.7 cm3; (14)Surface Tension: 66.1 dyne/cm; (15)Density: 1.36 g/cm3; (16)Flash Point: 284 °C; (17)Enthalpy of Vaporization: 83.31 kJ/mol; (18)Boiling Point: 578 °C at 760 mmHg; (19)Vapour Pressure: 9.33E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c5c2c1ccccc1ccc2cc4c5ccc3ccccc34
(2)InChI: InChI=1/C22H13NO2/c24-23(25)22-19-12-11-14-5-1-3-7-17(14)20(19)13-16-10-9-15-6-2-4-8-18(15)21(16)22/h1-13H
(3)InChIKey: ZZMDJBHMGFRFEK-UHFFFAOYAO