N-(2-bromoethyl)-N-methylaniline

• ChemBase ID: 802332
• Molecular Formular: C9H12BrN
• Molecular Mass: 214.10228
• Monoisotopic Mass: 213.01531139
• SMILES: N(c1ccccc1)(C)CCBr
• Canonical SMILES: BrCCN(c1ccccc1)C
• InChI: InChI=1S/C9H12BrN/c1-11(8-7-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: JSNHRRGVZQEAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-N-methylaniline
• IUPAC Traditional name: N-(2-bromoethyl)-N-methylaniline
• Synonyms: N-(2-BROMOETHYL)-N-METHYLANILINE

Database IDs

• CAS Number: 51905-47-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9290247
• LogD (pH = 7.4): 2.9312463
• Log P: 2.931275
• Molar Refractivity: 52.8134 cm^3
• Polarizability: 19.623146 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%