Benzo[e]pyrene, 1,8-dinitro- supplier

Name
1,8-DINITRO-BENZO(E)PYRENE
EINECS
CAS No. 120812-49-9
Density 1.557 g/cm³
Solubility
Melting Point
Formula C₂₀H₁₀N₂O₄
Boiling Point 597.1 °C at 760 mmHg
Molecular Weight 342.3044
Flash Point 298 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1, 8-Dinitrobenzo[e]pyrene;
PSA 91.64000
LogP 6.60000

Benzo[e]pyrene, 1,8-dinitro- 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

Product Name

1,8-DINITRO-BENZO(E)PYRENE

Benzo[e]pyrene, 1,8-dinitro- Specification

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