[(4-bromophenyl)methyl]dimethylamine

• ChemBase ID: 87687
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: Brc1ccc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)Br)C
• InChI: InChI=1S/C9H12BrN/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: RFEDQTSVZVRTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl]dimethylamine
• IUPAC Traditional name: [(4-bromophenyl)methyl]dimethylamine
• Synonyms: 1-(4-Bromophenyl)-N,N-dimethylmethylamine; 4-Bromo-N,N-dimethylbenzylamine; (4-BROMOBENZYL)DIMETHYLAMINE

Database IDs

• CAS Number: 6274-57-3
• MDL Number: MFCD00032473
• PubChem SID: 162074727
• PubChem CID: 235757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.40615332
• LogD (pH = 7.4): 1.2679437
• Log P: 2.6833951
• Molar Refractivity: 52.2235 cm^3
• Polarizability: 20.077717 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 98%