N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide

• ChemBase ID: 263840
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N(c1c(cc(cc1)C)Cl)C(=O)CO
• Canonical SMILES: OCC(=O)Nc1ccc(cc1Cl)C
• InChI: InChI=1S/C9H10ClNO2/c1-6-2-3-8(7(10)4-6)11-9(13)5-12/h2-4,12H,5H2,1H3,(H,11,13)
• InChIKey: HKTMCFCQPQKUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide
• IUPAC Traditional name: N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide
• Synonyms: N-(2-chloro-4-methylphenyl)-2-hydroxyacetamide

Database IDs

• MDL Number: MFCD08443506
• PubChem SID: 164319750
• PubChem CID: 16770211

CALCULATED PROPERTIES

• Acid pKa: 12.007717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5111741
• LogD (pH = 7.4): 1.511164
• Log P: 1.5111742
• Molar Refractivity: 52.4692 cm^3
• Polarizability: 19.512037 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%