3-bromo-5-chloro-2-methoxyaniline

• ChemBase ID: 253173
• Molecular Formular: C7H7BrClNO
• Molecular Mass: 236.49358
• Monoisotopic Mass: 234.93995353
• SMILES: c1(c(cc(cc1Br)Cl)N)OC
• Canonical SMILES: COc1c(N)cc(cc1Br)Cl
• InChI: InChI=1S/C7H7BrClNO/c1-11-7-5(8)2-4(9)3-6(7)10/h2-3H,10H2,1H3
• InChIKey: CAYJPMAXJIWLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-methoxyaniline
• IUPAC Traditional name: 3-bromo-5-chloro-2-methoxyaniline
• Synonyms: 3-bromo-5-chloro-2-methoxyaniline

Database IDs

• MDL Number: MFCD08444539
• PubChem SID: 164309083
• PubChem CID: 16227670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3586013
• LogD (pH = 7.4): 2.3594353
• Log P: 2.3594458
• Molar Refractivity: 49.6492 cm^3
• Polarizability: 18.810053 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 29°C
• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%