2-chloro-N,N-diphenylacetamide

• ChemBase ID: 40325
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: N(C(=O)CCl)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCC(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-11-14(17)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: GRIXINIGTYIHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-diphenylacetamide
• IUPAC Traditional name: 2-chloro-N,N-diphenylacetamide
• Synonyms: 2-Chloro-N,N-diphenylacetamide

Database IDs

• CAS Number: 5428-43-3
• MDL Number: MFCD00435290
• PubChem SID: 162045088
• PubChem CID: 224481

CALCULATED PROPERTIES

• Acid pKa: 15.482999
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2703245
• LogD (pH = 7.4): 3.2703245
• Log P: 3.2703245
• Molar Refractivity: 68.5677 cm^3
• Polarizability: 26.60004 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121 °C; 119-121°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%