2-Nitropropan-2-ylbenzene

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Basic information

CAS: 3457-58-7
Standard SMILES: CC(C)(c1ccccc1)[N+](=O)[O-]
InChIKey: TVVMCHGYOZAXES-UHFFFAOYSA-N
Molecular formula: C9H11NO2
Average molar mass: 165.19 g/mol
Monoisotopic mass: 165.07897859

Names & identifiers

Preferred name: 2-Nitropropan-2-ylbenzene
IUPAC: 2-nitropropan-2-ylbenzene

Names & synonyms

2-nitropropan-2-ylbenzene3457-58-7(1-methyl-1-nitro-ethyl)-benzene(2-nitropropan-2-yl)benzene(1-methyl-1-nitroethyl)benzenePhenyldimethylnitromethanSCHEMBL1170985DTXSID20394094TVVMCHGYOZAXES-UHFFFAOYSA-NAKOS024324756

Database identifiers

CAS: 3457-58-7
PubChem CID: 3605709
DTXSID: DTXSID20394094
Nikkaji: J684.506A

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Related reactions

1 records

New reaction record

HRID 1885071As productuspto-grants-2004_07

Compound notes

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