4-bromo-2-methoxyaniline

• ChemBase ID: 70138
• Molecular Formular: C7H8BrNO
• Molecular Mass: 202.04852
• Monoisotopic Mass: 200.97892588
• SMILES: Nc1c(cc(cc1)Br)OC
• Canonical SMILES: COc1cc(Br)ccc1N
• InChI: InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
• InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxyaniline
• IUPAC Traditional name: 4-bromo-2-methoxyaniline
• Synonyms: 2-Amino-5-bromoanisole; 4-Bromo-o-anisidine; 4-Bromo-2-methoxyaniline 99%; 4-bromo-2-methoxyphenylamine; 4-Bromo-2-methoxyaniline

Database IDs

• CAS Number: 59557-91-4
• MDL Number: MFCD01204266
• PubChem SID: 162035863
• PubChem CID: 459257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7468361
• LogD (pH = 7.4): 1.7552923
• Log P: 1.7554013
• Molar Refractivity: 44.8444 cm^3
• Polarizability: 16.827528 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%