Basic information
- CAS
3807-77-0- Standard SMILES
O=[N+]([O-])c1ccc2cccc3c2c1CC3- InChIKey
WTRQPBAHQILXND-UHFFFAOYSA-N- Molecular formula
- C12H9NO2
- Average molar mass
- 199.2 g/mol
- Monoisotopic mass
- 199.06332853
Names & identifiers
- Preferred name
- 3-Nitroacenaphthene
- IUPAC
- 3-nitro-1,2-dihydroacenaphthylene
- English name
- 3-Nitroacenaphthene
- Molecular formula
- C12H9NO2
- Molecular weight
- 0
Names & synonyms
3-Nitroacenaphthene3807-77-0Acenaphthene, 3-nitro-1,2-Dihydro-3-nitroacenaphthyleneCCRIS 5513UNII-7WSB1KEE1K7WSB1KEE1KAcenaphthylene, 1,2-dihydro-3-nitro-NSC 137392BRN 1876739AI3-03648NSC-137392
Show more names
3-05-00-01783 (Beilstein Handbook Reference)DTXSID00191482RefChem:95012DTXCID10113973Acenaphthylene, 1,2-dihydro-3-nitro-(9CI)3-Nitro-1,2-dihydroacenaphthylene3-Nitro-acenaphthene; 1,2-Dihydro-3-nitroacenaphthylene; NSC 137392;NSC137392
Database identifiers
- CAS
3807-77-0- PubChem CID
- 97618
- DTXSID
DTXSID00191482- ChEMBL
CHEMBL164578- UNII
- 7WSB1KEE1K
- Nikkaji
- J2.159.816J
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- solubility
- soluble in DCM, Ethyl Acetate
- form
- Solid
- color
- Yellow
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 WSB1KEE1K · 7WSB1KEE1K
Chemistry & industry
Applications
Uses3-Nitroacenaphthene is an impurity of Acenaphthene (D448330), which is a polycyclic aromatic hydrocarbon as carcinogenic agent.
Suppliers2 total
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
河南威梯希化工科技有限公司0371-53732842 13383863444 · [email protected]
Related reactions
1 records
Compound notes
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