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120812-49-9

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Basic Information
CAS No.: 120812-49-9
Name: 1,8-DINITRO-BENZO(E)PYRENE
Molecular Structure:
Molecular Structure of 120812-49-9 (1,8-DINITRO-BENZO(E)PYRENE)
Formula: C20H10N2O4
Molecular Weight: 342.3044
Synonyms: 1, 8-Dinitrobenzo[e]pyrene;
Density: 1.557 g/cm3
Boiling Point: 597.1 °C at 760 mmHg
Flash Point: 298 °C
PSA: 91.64000
LogP: 6.60000
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  • 1,8-DINITRO-BENZO[E]PYRENE

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Specification

The Benzo[e]pyrene, 1, 8-dinitro-, with the CAS registry number of 120812-49-9, is also known as 1, 8-Dinitrobenzo(e)pyrene. This chemical's molecular formula is C20H10N2O4 and molecular weight is 342.3044. What's more, its IUPAC name is 1, 8-Dinitrobenzo[e]pyrene.

Physical properties about Benzo[e]pyrene, 1, 8-dinitro- are: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.86; (4)ACD/LogD (pH 7.4): 5.86; (5)ACD/BCF (pH 5.5): 16784.28; (6)ACD/BCF (pH 7.4): 16784.28; (7)ACD/KOC (pH 5.5): 36793.62; (8)ACD/KOC (pH 7.4): 36793.62; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 91.64 Å2; (13)Index of Refraction: 1.914; (14)Molar Refractivity: 103.39 cm3; (15)Molar Volume: 219.7 cm3; (16)Surface Tension: 83.5 dyne/cm; (17)Density: 1.557 g/cm3; (18)Flash Point: 298 °C; (19)Enthalpy of Vaporization: 85.67 kJ/mol; (20)Boiling Point: 597.1 °C at 760 mmHg; (21)Vapour Pressure: 1.37E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c5ccc2ccc1ccc([N+]([O-])=O)c3c1c2c5c4c3cccc4
(2) InChI: InChI=1/C20H10N2O4/c23-21(24)15-9-7-11-5-6-12-8-10-16(22(25)26)20-14-4-2-1-3-13(14)19(15)17(11)18(12)20/h1-10H
(3) InChIKey: VYHYUQJBLGBWIS-UHFFFAOYAV