2-chloro-N-phenylpropanamide

• ChemBase ID: 26983
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: C(=O)(Nc1ccccc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C9H10ClNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
• InChIKey: BWWXKHHVIAJJFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenylpropanamide
• IUPAC Traditional name: 2-chloro-N-phenylpropanamide
• Synonyms: 2-Chloro-N-phenylpropanamide; 2-Chloro-N-phenyl-propionamide

Database IDs

• CAS Number: 21262-52-2
• MDL Number: MFCD03988533
• PubChem SID: 160990290
• PubChem CID: 264646

CALCULATED PROPERTIES

• Acid pKa: 13.3547735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3170643
• LogD (pH = 7.4): 2.3170638
• Log P: 2.3170643
• Molar Refractivity: 50.1681 cm^3
• Polarizability: 18.877226 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80°C
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%