3-chloro-N-phenylpropanamide

• ChemBase ID: 252722
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(Nc1ccccc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H10ClNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
• InChIKey: FRXJYUFHAXXSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-phenylpropanamide
• IUPAC Traditional name: 3-chloro-N-phenylpropanamide
• Synonyms: 3-chloro-N-phenylpropanamide

Database IDs

• CAS Number: 3460-04-6
• MDL Number: MFCD00018971
• PubChem SID: 164308632
• PubChem CID: 240404

CALCULATED PROPERTIES

• Acid pKa: 14.147631
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9853127
• LogD (pH = 7.4): 1.9853127
• Log P: 1.9853127
• Molar Refractivity: 50.3736 cm^3
• Polarizability: 18.873804 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.753

Product Information

• Purity: 95%