2-chloro-N-phenylbutanamide

• ChemBase ID: 252195
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(Nc1ccccc1)C(Cl)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C10H12ClNO/c1-2-9(11)10(13)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
• InChIKey: OQEBAOZVEXPDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylbutanamide
• IUPAC Traditional name: 2-chloro-N-phenylbutanamide
• Synonyms: 2-chloro-N-phenylbutanamide

Database IDs

• MDL Number: MFCD08271749
• PubChem SID: 164308105
• PubChem CID: 266761

CALCULATED PROPERTIES

• Acid pKa: 13.344076
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8395867
• LogD (pH = 7.4): 2.8395863
• Log P: 2.8395867
• Molar Refractivity: 54.6921 cm^3
• Polarizability: 20.714205 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%