[(3-bromophenyl)methyl]dimethylamine

• ChemBase ID: 59496
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: c1(CN(C)C)cc(Br)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)Br)C
• InChI: InChI=1S/C9H12BrN/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7H2,1-2H3
• InChIKey: NENUHAOLAJUKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromophenyl)methyl]dimethylamine
• IUPAC Traditional name: [(3-bromophenyl)methyl]dimethylamine
• Synonyms: (3-Bromobenzyl)dimethylamine; (3-Bromophenyl)-N,N-dimethylmethylamine; 3-Bromo-N,N-dimethylbenzylamine

Database IDs

• CAS Number: 4885-18-1
• MDL Number: MFCD04117937
• PubChem SID: 162064259
• PubChem CID: 4341665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.3755482
• LogD (pH = 7.4): 1.3145366
• Log P: 2.6833951
• Molar Refractivity: 52.2235 cm^3
• Polarizability: 20.077744 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%