2-chloro-N-(4-cyanophenyl)acetamide

• ChemBase ID: 117808
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: N#Cc1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C9H7ClN2O/c10-5-9(13)12-8-3-1-7(6-11)2-4-8/h1-4H,5H2,(H,12,13)
• InChIKey: YEIVRXRLRGZADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-cyanophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-cyanophenyl)acetamide
• Synonyms: 2-chloro-N-(4-cyanophenyl)acetamide

Database IDs

• CAS Number: 114807-80-6
• MDL Number: MFCD00297053
• PubChem SID: 162099096
• PubChem CID: 2168015

CALCULATED PROPERTIES

• Acid pKa: 13.214807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6043962
• LogD (pH = 7.4): 1.6043955
• Log P: 1.6043962
• Molar Refractivity: 51.3958 cm^3
• Polarizability: 18.89194 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.285

Product Information

• Purity: 95+%