4-chloro-N-phenylbutanamide

• ChemBase ID: 300947
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: c1ccc(cc1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H12ClNO/c11-8-4-7-10(13)12-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
• InChIKey: GJMGKNWSRKDALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-phenylbutanamide
• IUPAC Traditional name: 4-chloro-N-phenylbutanamide
• Synonyms: 4-Chloro-N-phenylbutyramide

Database IDs

• MDL Number: MFCD01357318

CALCULATED PROPERTIES

• Acid pKa: 14.20238
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.273974
• LogD (pH = 7.4): 2.273974
• Log P: 2.273974
• Molar Refractivity: 55.1286 cm^3
• Polarizability: 20.710546 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%