4-bromo-5-methoxy-2-methylaniline

• ChemBase ID: 288793
• Molecular Formular: C8H10BrNO
• Molecular Mass: 216.0751
• Monoisotopic Mass: 214.99457595
• SMILES: Nc1cc(OC)c(Br)cc1C
• Canonical SMILES: COc1cc(N)c(cc1Br)C
• InChI: InChI=1S/C8H10BrNO/c1-5-3-6(9)8(11-2)4-7(5)10/h3-4H,10H2,1-2H3
• InChIKey: HCWSMYJWPZRXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152626-77-2
• MDL Number: MFCD11007879
• PubChem SID: 180674324
• PubChem CID: 15278592

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2665756
• LogD (pH = 7.4): 2.2687943
• Log P: 2.2688227
• Molar Refractivity: 49.8856 cm^3
• Polarizability: 18.57315 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%