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| CAS No.: | 57835-92-4 |
|---|---|
| Name: | 4-NITROPYRENE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C16H9 N O2 |
| Molecular Weight: | 247.253 |
| Synonyms: | 4-Nitropyrene |
| Density: | 1.422g/cm3 |
| Melting Point: | 187.0 to 192.0 °C |
| Boiling Point: | 445.5°Cat760mmHg |
| Flash Point: | 223.5°C |
| Safety: | Confirmed carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 45.82000 |
| LogP: | 5.01540 |
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Chemistry
Molecular Formula: C16H9NO2
Molar mass: 247.25 g/mol
Nominal Mass: 247 Da
Average Mass: 247.2482 Da
Monoisotopic Mass: 247.063329 Da
Density: 1.422 g/cm3
Flash Point: 223.5 °C
Index of Refraction: 1.87
Boiling Point: 445.5 °C at 760 mmHg
Vapour Pressure: 1.04E-07 mmHg at 25°C
Structure of 4-Nitropyrene (57835-92-4):
XLogP3-AA: 4.9
H-Bond Donor: 0
H-Bond Acceptor: 2
Systematic Name: 4-Nitropyrene
SMILES: [O-][N+](=O)c4cc2cccc1ccc3c(c12)c4ccc3
InChI: InChI=1/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
InChIKey: UISKIUIWPSPSAV-UHFFFAOYAE
Std. InChI: InChI=1S/C16H9NO2/c18-17(19)14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
Std. InChIKey: UISKIUIWPSPSAV-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | mmo-sat 1 nmol/plate | MUREAV Mutation Research. 143 (1985),173. | ||
| 2. | dnr-bcs 100 ng/disc | MUREAV Mutation Research. 174 (1986),89. |
Consensus Reports
NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2B IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 367.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 367.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 46 ,1989,p. 367.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) .
Safety Profile
Confirmed carcinogen with experimental carcinogenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Standards and Recommendations
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
Specification
4-Nitropyrene (57835-92-4) also can be called 1-Nitropyrene and Pyrene, 4-nitro- .