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75321-19-6

Basic Information
CAS No.: 75321-19-6
Name: 1,3,6-Trinitropyrene
Molecular Structure:
Molecular Structure of 75321-19-6 (1,3,6-Trinitropyrene)
Formula: C16H7 N3 O6
Molecular Weight: 337.26
Synonyms: 1,3,6-Trinitropyrene
Density: 1.707g/cm3
Boiling Point: 560.6°C at 760 mmHg
Flash Point: 283.1°C
Safety: Suspected carcinogen. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
PSA: 137.46000
LogP: 5.87820
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Chemistry

Product Name: 1,3,6-Trinitropyrene 
CAS Registry Number: 75321-19-6 
Synonyms: 1,3,6-Trinitropyrene ; BRN 5136064 
Systematic Name: Pyrene, 1,3,6-trinitro- 
Molecular Formula: C16H7N3O6
Molecular Weight: 337.2433
Surface Tension: 94.7 dyne/cm
Density: 1.707 g/cm3
Flash Point: 283.1 °C
Enthalpy of Vaporization: 81.18 kJ/mol
Boiling Point: 560.6 °C at 760 mmHg
Vapour Pressure: 5.08E-12 mmHg at 25°C
Following is the molecular structure of 1,3,6-Trinitropyrene (CAS NO.75321-19-6) is:

Toxicity Data With Reference

1.    

mmo-sat 1 nmol/plate

    CRNGDP    Carcinogenesis. 3 (1982),917.
2.    

msc-ham:lng 2500 µg/L

    CRNGDP    Carcinogenesis. 3 (1982),917.
3.    

msc-ham:ovr 200 µg/L

    MUREAV    Mutation Research. 119 (1983),387.

Safety Profile

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

Standards and Recommendations

DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans

Specification

Descriptors computed from structure, you can know some information about 1,3,6-Trinitropyrene (CAS NO.75321-19-6) :
SMILES: [O-][N+](=O)c1ccc4c3c1ccc2c(cc([N+]([O-])=O)c(c23)cc4)[N+]([O-])=O Copy
InChI: InChI=1/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H
InChIKey: BXOXVTWMJCUYLW-UHFFFAOYAY
Std. InChI: InChI=1S/C16H7N3O6/c20-17(21)12-6-2-8-1-3-10-13(18(22)23)7-14(19(24)25)11-5-4-9(12)15(8)16(10)11/h1-7H
Std. InChIKey: BXOXVTWMJCUYLW-UHFFFAOYSA-N