2-chloro-N-(2-phenylethyl)acetamide

• ChemBase ID: 26961
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(NCCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C10H12ClNO/c11-8-10(13)12-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• InChIKey: LNWWGHNQLOXRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-phenylethyl)acetamide
• Synonyms: 2-Chloro-N-phenethylacetamide; N-(Chloroacetyl)-2-phenylethylamine; 2-Chloro-N-(2-phenylethyl)acetamide

Database IDs

• CAS Number: 13156-95-1
• MDL Number: MFCD00245084
• PubChem SID: 160990268
• PubChem CID: 94921

CALCULATED PROPERTIES

• Acid pKa: 13.356692
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7438658
• LogD (pH = 7.4): 1.7438655
• Log P: 1.7438658
• Molar Refractivity: 53.4834 cm^3
• Polarizability: 20.723902 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 70 °C; 67-70°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%