2-(2-bromophenyl)-2-(dimethylamino)acetonitrile

• ChemBase ID: 90161
• Molecular Formular: C10H11BrN2
• Molecular Mass: 239.11174
• Monoisotopic Mass: 238.01056036
• SMILES: Brc1c(cccc1)C(N(C)C)C#N
• Canonical SMILES: N#CC(c1ccccc1Br)N(C)C
• InChI: InChI=1S/C10H11BrN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,1-2H3
• InChIKey: HYRRJFUQMCBRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)-2-(dimethylamino)acetonitrile
• IUPAC Traditional name: 2-(2-bromophenyl)-2-(dimethylamino)acetonitrile
• Synonyms: 2-(2-bromophenyl)-2-(dimethylamino)acetonitrile; (2-Bromophenyl)(dimethylamino)acetonitrile

Database IDs

• MDL Number: MFCD09878365
• PubChem SID: 162077002
• PubChem CID: 10657608

CALCULATED PROPERTIES

• Acid pKa: 14.05683
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4257128
• LogD (pH = 7.4): 2.431213
• Log P: 2.4312837
• Molar Refractivity: 57.0327 cm^3
• Polarizability: 21.79779 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.36
• Hydrophobicity(logP): 2.307

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%