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

• ChemBase ID: 69117
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(C)Nc1cc(c(cc1)O)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C8H8ClNO2/c1-5(11)10-6-2-3-8(12)7(9)4-6/h2-4,12H,1H3,(H,10,11)
• InChIKey: JULKJDRBSRRBHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3964-54-3
• MDL Number: MFCD01318123
• PubChem SID: 162034846
• PubChem CID: 77579

CALCULATED PROPERTIES

• Acid pKa: 7.9305162
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.509838
• LogD (pH = 7.4): 1.4001242
• Log P: 1.5114355
• Molar Refractivity: 47.7067 cm^3
• Polarizability: 17.750597 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Purple Solid
• Melting Point: 141-144°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - A168175

Paracetamol (Acetaminophen -A161220) impurity.

REFERENCES

• Jaiswal, A., et al.: J. Agric. Food Chem., 46, 1609 (1998)
• Sengupta, S., et al.: Metal. Based Drugs, 8, 293 (1998)