2-bromo-3-methoxyaniline

• ChemBase ID: 294211
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1cccc(OC)c1Br
• Canonical SMILES: COc1cccc(c1Br)N
• InChI: InChI=1S/C7H8BrNO/c1-10-6-4-2-3-5(9)7(6)8/h2-4H,9H2,1H3
• InChIKey: TUNIZJPEKHLBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112970-44-2
• MDL Number: MFCD07787450
• PubChem SID: 180679742
• PubChem CID: 10910575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.754554
• LogD (pH = 7.4): 1.7553905
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.838146 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%