2-bromo-5-methoxy-4-methylaniline

• ChemBase ID: 44750
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: c1c(c(cc(c1OC)C)Br)N
• Canonical SMILES: COc1cc(N)c(cc1C)Br
• InChI: InChI=1S/C8H10BrNO/c1-5-3-6(9)7(10)4-8(5)11-2/h3-4H,10H2,1-2H3
• InChIKey: WGVJMLYQPNCPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methoxy-4-methylaniline
• IUPAC Traditional name: 2-bromo-5-methoxy-4-methylaniline
• Synonyms: 2-Bromo-5-methoxy-4-methylaniline

Database IDs

• MDL Number: MFCD11841053
• PubChem SID: 162049513
• PubChem CID: 21966452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2663286
• LogD (pH = 7.4): 2.2687912
• Log P: 2.2688227
• Molar Refractivity: 49.8856 cm^3
• Polarizability: 18.571161 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77 °C; 75-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%