3-bromo-5-methoxyaniline

• ChemBase ID: 88367
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1cc(cc(c1)Br)OC
• Canonical SMILES: COc1cc(N)cc(c1)Br
• InChI: InChI=1S/C7H8BrNO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,9H2,1H3
• InChIKey: FHUSNGUPJXGLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxyaniline
• IUPAC Traditional name: 3-bromo-5-methoxyaniline
• Synonyms: 3-bromo-5-methoxyaniline; 3-Amino-5-bromoanisole; 5-Bromo-m-anisidine; 3-Bromo-5-methoxyaniline 98%

Database IDs

• CAS Number: 16618-68-1
• MDL Number: MFCD11878497
• PubChem SID: 162075327
• PubChem CID: 14998828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7534794
• LogD (pH = 7.4): 1.7553769
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.826893 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 51-54°C
• Hydrophobicity(logP): 2.078

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold

Product Information

• Purity: 95%; 95+%