N-(4-chloro-3-hydroxyphenyl)acetamide

• ChemBase ID: 90137
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: N(c1cc(c(cc1)Cl)O)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-7(9)8(12)4-6/h2-4,12H,1H3,(H,10,11)
• InChIKey: FWPNOLFNLHAULD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(4-chloro-3-hydroxyphenyl)acetamide
• Synonyms: 5-Acetamido-2-chlorophenol; N-(4-Chloro-3-hydroxyphenyl)acetamide; 4'-Chloro-3'-hydroxyacetanilide

Database IDs

• CAS Number: 28443-52-9
• PubChem SID: 162076992
• PubChem CID: 14122483

CALCULATED PROPERTIES

• Acid pKa: 7.660756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.508468
• LogD (pH = 7.4): 1.323212
• Log P: 1.5114355
• Molar Refractivity: 47.7067 cm^3
• Polarizability: 17.747164 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant