7-Nitrobenz(a)anthracene
Basic information
- CAS
20268-51-3- Standard SMILES
O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12- InChIKey
KOPVBVBUIYTJBG-UHFFFAOYSA-N- Molecular formula
- C18H11NO2
- Average molar mass
- 273.3 g/mol
- Monoisotopic mass
- 273.07897859
Overview
7-Nitrobenz[a]anthracene is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 7-Nitrobenz(a)anthracene
- IUPAC
- 7-nitrobenzo[a]anthracene
- English name
- 7-Nitrobenz(a)anthracene
- Molecular formula
- C18H11NO2
- Molecular weight
- 273.29
Names & synonyms
7-Nitrobenz[a]anthracene20268-51-37-NITROBENZ(A)ANTHRACENE7-Nitrobenzanthracene72LYC65SLSRefChem:5469177-nitrotetrapheneBenz[a]anthracene, 7-nitro-7-Nitrobenzo[a]anthracene7-Nitro benz(a)anthraceneBenz(a)anthracene, 7-nitro-CCRIS 5863
Show more names
7-nitro-benz(a)anthracen7-NITROBENZO(A)ANTHRACENE7-Nitrobenzene [A] anthracene7-Nitrobenz(a)anthracene@100 μg/mL in Toluene7-NITROBENZ[A]ANTHRACENE (100UG/ML IN TOLUENE)7-nitrobenz[α]anthracene(100μg/mL in toluene)
BRN 2284800DTXSID0075077UNII-72LYC65SLS7-Nitrobenzo[a]anthracene #CHEMBL167941SCHEMBL15900491SCHEMBL31677789CHEBI:82502
Database identifiers
- CAS
20268-51-3- PubChem CID
- 30086
- DTXSID
DTXSID0075077- ChEMBL
CHEMBL167941- ChEBI
CHEBI:82502- UNII
- 72LYC65SLS
- Nikkaji
- J510.848I
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 405
Physicochemical properties
- Melting point
- 159 · 159-161 °C(Solv: ethanol (64-17-5); benzene (71-43-2))
- Boiling point
- 416.31 °C · 416.31°C (rough estimate)
- Density
- 1.2123 · 1.2123 (rough estimate)
- refractive index
- 1.48 · 1.4800 (estimate)
- Henry's Law Constant
- 9.9 · 9.9×101 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- FDA UNII
- 72 LYC65SLS · 72LYC65SLS
- IARC
- 3 · 3 (Vol. 46) 1989
- EPA Substance Registry System
- 7 · Benz[a]anthracene, 7-nitro- (20268-51-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Toxicology
Carcinogen Classification
7-Nitrobenz[a]anthracene
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 46: (1989) Diesel and Gasoline Engine Exhausts and Some Nitroarenes
1989
1988
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Additional notes
DefinitionChEBI: 7-Nitrobenz[a]anthracene is a member of phenanthrenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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