2-chloro-N-(2-methylphenyl)acetamide

• ChemBase ID: 26911
• Molecular Formular: C9H10ClNO
• Molecular Mass: 183.6348
• Monoisotopic Mass: 183.04509163
• SMILES: N(c1c(C)cccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C9H10ClNO/c1-7-4-2-3-5-8(7)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: LPMANECYGPQBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-6-methylacetanilide
• Synonyms: 2-Chloro-N-(2-methylphenyl)acetamide

Database IDs

• CAS Number: 37394-93-7
• MDL Number: MFCD00018894
• PubChem SID: 160990218
• PubChem CID: 101479

CALCULATED PROPERTIES

• Acid pKa: 13.616236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2617214
• LogD (pH = 7.4): 2.2617211
• Log P: 2.2617214
• Molar Refractivity: 50.7154 cm^3
• Polarizability: 18.801516 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false