2-bromo-3,4,6-trimethylaniline

• ChemBase ID: 815934
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: Nc1c(c(c(cc1C)C)C)Br
• Canonical SMILES: Cc1c(C)cc(c(c1Br)N)C
• InChI: InChI=1S/C9H12BrN/c1-5-4-6(2)9(11)8(10)7(5)3/h4H,11H2,1-3H3
• InChIKey: UMIDFBDPMOPWDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,4,6-trimethylaniline
• IUPAC Traditional name: 2-bromo-3,4,6-trimethylaniline
• Synonyms: 2-BROMO-3,4,6-TRIMETHYLANILINE

Database IDs

• CAS Number: 102236-50-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4463184
• LogD (pH = 7.4): 3.4532475
• Log P: 3.4533367
• Molar Refractivity: 53.5048 cm^3
• Polarizability: 19.505188 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%