3-bromo-2-methoxyaniline

• ChemBase ID: 78167
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1c(c(ccc1)Br)OC
• Canonical SMILES: COc1c(N)cccc1Br
• InChI: InChI=1S/C7H8BrNO/c1-10-7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3
• InChIKey: ZLODWCIXZJMLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxyaniline
• IUPAC Traditional name: 3-bromo-2-methoxyaniline
• Synonyms: 2-Amino-6-bromoanisole; 3-Bromo-2-methoxyaniline; 3-bromo-2-methoxy-aniline 3-Brom-o-anisidin 3-Brom-2-methoxy-anilin 3-bromo-2-(methyloxy)aniline 3-bromo-2-methoxyaniline 3-bromo-o-anisidine

Database IDs

• CAS Number: 116557-46-1
• MDL Number: MFCD13186737
• PubChem SID: 162042981
• PubChem CID: 22667735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.749819
• LogD (pH = 7.4): 1.7553304
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.83455 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95+%; 98%