1-bromo-3-methoxy-5-nitrobenzene

• ChemBase ID: 269430
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1cc(cc(c1)OC)Br)[O-]
• Canonical SMILES: COc1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3
• InChIKey: MEQKSFQEPDRNEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxy-5-nitrobenzene
• IUPAC Traditional name: 1-bromo-3-methoxy-5-nitrobenzene
• Synonyms: 1-bromo-3-methoxy-5-nitrobenzene

Database IDs

• CAS Number: 16618-67-0
• MDL Number: MFCD04112752
• PubChem SID: 164325340
• PubChem CID: 12299076

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: 17.754131 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%; 95+%