4-bromo-N,N,2-trimethylaniline

• ChemBase ID: 810665
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: N(c1c(cc(cc1)Br)C)(C)C
• Canonical SMILES: Brc1ccc(c(c1)C)N(C)C
• InChI: InChI=1S/C9H12BrN/c1-7-6-8(10)4-5-9(7)11(2)3/h4-6H,1-3H3
• InChIKey: CWERDFVJQVKRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N,2-trimethylaniline
• IUPAC Traditional name: 4-bromo-N,N,2-trimethylaniline
• Synonyms: 4-BROMO-2,N,N-TRIMETHYLANILINE

Database IDs

• CAS Number: 50638-49-8

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.2983687
• LogD (pH = 7.4): 3.3625803
• Log P: 3.3634636
• Molar Refractivity: 53.1506 cm^3
• Polarizability: 19.643631 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Product Information

• Purity: 98%