2-bromo-4-methoxy-1-nitrobenzene

• ChemBase ID: 273422
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1c(cc(cc1)OC)Br)[O-]
• Canonical SMILES: COc1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: RYKPDLZQIABTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxy-1-nitrobenzene
• IUPAC Traditional name: 2-bromo-4-methoxy-1-nitrobenzene
• Synonyms: 2-bromo-4-methoxy-1-nitrobenzene; 2-Bromo-4-methoxy-1-nitro-benzene

Database IDs

• CAS Number: 98447-30-4
• MDL Number: MFCD06797977
• PubChem SID: 164329332
• PubChem CID: 12966745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5243113
• LogD (pH = 7.4): 2.5243113
• Log P: 2.5243113
• Molar Refractivity: 46.4645 cm^3
• Polarizability: 17.759708 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%; 98%