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Basic Information
CAS No.: 70021-99-7
Name: 1-Nitrobenzo(a)pyrene
Article Data: 6
Molecular Structure:
Molecular Structure of 70021-99-7 (1-Nitrobenzo(a)pyrene)
Formula: C20H11 N O2
Molecular Weight: 297.32
Synonyms: 1-Nitrobenzo(a)pyrene
Density: 1.429g/cm3
Melting Point: 250.25°C
Boiling Point: 533.5°C at 760 mmHg
Flash Point: 265.4°C
Safety: Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
PSA: 45.82000
LogP: 6.16860
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Chemistry

Product Name: 1-Nitrobenzo(a)pyrene 
CAS Registry Number: 70021-99-7 
Synonyms: BRN 4322791 ; CCRIS 2161 ; Benzo(a)pyrene, 1-nitro- 
IUPAC Name: 1-nitrobenzo[a]pyrene 
Molecular Weight: 297.30684 [g/mol]
Molecular Formula: C20H11NO2
XLogP3: 6.3
H-Bond Acceptor: 2 
Surface Tension: 73.5 dyne/cm
Density: 1.429 g/cm3
Flash Point: 265.4 °C
Enthalpy of Vaporization: 77.92 kJ/mol
Boiling Point: 533.5 °C at 760 mmHg
Vapour Pressure: 6.33E-11 mmHg at 25°C
Following is the molecular structure of 1-Nitrobenzo(a)pyrene (CAS NO.70021-99-7) is:

Toxicity Data With Reference

1.    

mmo-sat 1 µg/plate

     ENMUDM    Environmental Mutagenesis. 6 (1984),417.
2.    

mma-ham:ovr 5 mg/L

     CRNGDP    Carcinogenesis. 7 (1985),681.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.

Specification

Descriptors computed from structure, you can know some information about 1-Nitrobenzo(a)pyrene (CAS NO.70021-99-7) :
Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=C(C=C5)[N+](=O)[O-])C=C3
InChI: InChI=1S/C20H11NO2/c22-21(23)18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11H
InChIKey: ICKISBPYFVBVQG-UHFFFAOYSA-N