4-bromo-2-methoxy-6-methylaniline

• ChemBase ID: 806708
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: Nc1c(cc(cc1C)Br)OC
• Canonical SMILES: COc1cc(Br)cc(c1N)C
• InChI: InChI=1S/C8H10BrNO/c1-5-3-6(9)4-7(11-2)8(5)10/h3-4H,10H2,1-2H3
• InChIKey: MTRIPTAVYRAWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxy-6-methylaniline
• IUPAC Traditional name: 4-bromo-2-methoxy-6-methylaniline
• Synonyms: 4-BROMO-2-METHOXY-6-METHYLANILINE

Database IDs

• CAS Number: 348169-39-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2615347
• LogD (pH = 7.4): 2.2687302
• Log P: 2.2688227
• Molar Refractivity: 49.8856 cm^3
• Polarizability: 18.567743 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%