2-chloro-N,2-diphenylacetamide

• ChemBase ID: 72430
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: C(=O)(Nc1ccccc1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-13(11-7-3-1-4-8-11)14(17)16-12-9-5-2-6-10-12/h1-10,13H,(H,16,17)
• InChIKey: FMADJSSGSBCKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5110-77-0
• MDL Number: MFCD00439017
• PubChem SID: 162037374
• PubChem CID: 3582841

CALCULATED PROPERTIES

• Acid pKa: 13.156035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6847293
• LogD (pH = 7.4): 3.6847286
• Log P: 3.6847293
• Molar Refractivity: 70.0321 cm^3
• Polarizability: 26.616154 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.512

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%