2-chloro-N-phenyl-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 251504
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N(C(=O)CCl)(c1ccccc1)CC=C
• Canonical SMILES: ClCC(=O)N(c1ccccc1)CC=C
• InChI: InChI=1S/C11H12ClNO/c1-2-8-13(11(14)9-12)10-6-4-3-5-7-10/h2-7H,1,8-9H2
• InChIKey: QSAYWAKBIPTVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-phenyl-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-phenyl-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-chloro-N-phenylacetamide

Database IDs

• CAS Number: 60901-60-2
• MDL Number: MFCD03030400
• PubChem SID: 164307414
• PubChem CID: 14417037

CALCULATED PROPERTIES

• Acid pKa: 16.761896
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3436158
• LogD (pH = 7.4): 2.3436158
• Log P: 2.3436158
• Molar Refractivity: 57.9528 cm^3
• Polarizability: 22.307264 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 231°C
• Hydrophobicity(logP): 2.494

Product Information

• Purity: 95%