2-chloro-N-ethyl-N-phenylacetamide

• ChemBase ID: 34755
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: N(C(=O)CCl)(c1ccccc1)CC
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCl
• InChI: InChI=1S/C10H12ClNO/c1-2-12(10(13)8-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: JJZBASRBEGDLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-phenylacetamide
• Synonyms: 2-Chloro-N-ethyl-N-phenylacetamide

Database IDs

• CAS Number: 39086-61-8
• MDL Number: MFCD00227876
• PubChem SID: 160998062
• PubChem CID: 94918

CALCULATED PROPERTIES

• Acid pKa: 16.792072
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.969174
• LogD (pH = 7.4): 1.969174
• Log P: 1.969174
• Molar Refractivity: 53.5387 cm^3
• Polarizability: 20.712301 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false