4-bromo-N,N-bis(4-methylphenyl)aniline

• ChemBase ID: 293849
• Molecular Formular: C20H18BrN
• Molecular Mass: 352.26762
• Monoisotopic Mass: 351.06226158
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(Br)cc2)cc1
• Canonical SMILES: Cc1ccc(cc1)N(c1ccc(cc1)Br)c1ccc(cc1)C
• InChI: InChI=1S/C20H18BrN/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20/h3-14H,1-2H3
• InChIKey: YMNJJMJHTXGFOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-bis(4-methylphenyl)aniline; N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline
• IUPAC Traditional name: 4-bromo-N,N-bis(4-methylphenyl)aniline; N-(4-bromophenyl)-4-methyl-N-(4-methylphenyl)aniline
• Synonyms: 4-bromo-4',4''-dimethyltriphenylamine; 4-Bromo-N,N-di-p-tolylaniline

Database IDs

• CAS Number: 58047-42-0
• MDL Number: MFCD03093258
• PubChem SID: 180679380
• PubChem CID: 11142701

CALCULATED PROPERTIES

• Polarizability: 36.814026 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.0904016
• LogD (pH = 7.4): 7.0904016
• Log P: 7.0904016
• Molar Refractivity: 96.9237 cm^3

PROPERTIES

Product Information

• Purity: 95+%; 98%