2-bromo-3-nitronaphthalene

• ChemBase ID: 16010
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1ccc2c(c1)cc(c(c2)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc2ccccc2cc1Br
• InChI: InChI=1S/C10H6BrNO2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12(13)14/h1-6H
• InChIKey: KRQFZBUWIOZDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-nitronaphthalene
• IUPAC Traditional name: 2-bromo-3-nitronaphthalene
• Synonyms: 2-Bromo-3-nitronaphthalene

Database IDs

• CAS Number: 67116-33-0
• MDL Number: MFCD01463982
• PubChem SID: 160979317
• PubChem CID: 11958923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6714594
• LogD (pH = 7.4): 3.6714594
• Log P: 3.6714594
• Molar Refractivity: 57.4557 cm^3
• Polarizability: 22.44491 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%