4-bromo-N-(cyanomethyl)benzamide

• ChemBase ID: 271088
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: C(=O)(c1ccc(cc1)Br)NCC#N
• Canonical SMILES: N#CCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H7BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,6H2,(H,12,13)
• InChIKey: ZGOVNDRJVNAETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(cyanomethyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(cyanomethyl)benzamide
• Synonyms: 4-bromo-N-(cyanomethyl)benzamide

Database IDs

• MDL Number: MFCD01212028
• PubChem SID: 164326998
• PubChem CID: 3113343

CALCULATED PROPERTIES

• Acid pKa: 14.2674055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.352247
• LogD (pH = 7.4): 1.3522469
• Log P: 1.352247
• Molar Refractivity: 52.7198 cm^3
• Polarizability: 19.58955 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%