3-bromo-4-methoxyaniline

• ChemBase ID: 16232
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: c1c(c(cc(c1)N)Br)OC
• Canonical SMILES: COc1ccc(cc1Br)N
• InChI: InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: NMUFTXMBONJQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxyaniline
• IUPAC Traditional name: 3-bromo-4-methoxyaniline
• Synonyms: 3-Bromo-4-methoxyaniline

Database IDs

• CAS Number: 19056-41-8
• MDL Number: MFCD04094339
• PubChem SID: 160979539
• PubChem CID: 961083

CALCULATED PROPERTIES

• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.832607 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.729331
• LogD (pH = 7.4): 1.7550629

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.848

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%