2-chloro-N-(3-phenylpropyl)acetamide

• ChemBase ID: 229305
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(NCCCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C11H14ClNO/c12-9-11(14)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: DSJCNQDIRDONSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-phenylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-phenylpropyl)acetamide
• Synonyms: 2-Chloro-N-(3-phenyl-propyl)-acetamide

Database IDs

• CAS Number: 64297-91-2
• MDL Number: MFCD01159654
• PubChem SID: 164285215
• PubChem CID: 2403523

CALCULATED PROPERTIES

• Acid pKa: 13.470844
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1884346
• LogD (pH = 7.4): 2.1884341
• Log P: 2.1884346
• Molar Refractivity: 58.0844 cm^3
• Polarizability: 22.562473 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 79°C
• Hydrophobicity(logP): 2.011

Product Information

• Purity: 95%