4-chloro-N-(4-cyanophenyl)butanamide

• ChemBase ID: 37664
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: N#Cc1ccc(NC(=O)CCCCl)cc1
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1)C#N
• InChI: InChI=1S/C11H11ClN2O/c12-7-1-2-11(15)14-10-5-3-9(8-13)4-6-10/h3-6H,1-2,7H2,(H,14,15)
• InChIKey: RCFZGBXDYJPYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-cyanophenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(4-cyanophenyl)butanamide
• Synonyms: 4-Chloro-N-(4-cyanophenyl)butanamide

Database IDs

• CAS Number: 1016674-12-6
• MDL Number: MFCD09928490
• PubChem SID: 161000971
• PubChem CID: 24690329

CALCULATED PROPERTIES

• Acid pKa: 13.8954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1300702
• LogD (pH = 7.4): 2.13007
• Log P: 2.1300702
• Molar Refractivity: 60.8502 cm^3
• Polarizability: 22.554398 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.113

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%