N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide

• ChemBase ID: 250639
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: c1(NC(=O)C)cc(C(=O)CCl)ccc1O
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)NC(=O)C)O
• InChI: InChI=1S/C10H10ClNO3/c1-6(13)12-8-4-7(10(15)5-11)2-3-9(8)14/h2-4,14H,5H2,1H3,(H,12,13)
• InChIKey: UXSYEGOILSUYOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide
• IUPAC Traditional name: N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide
• Synonyms: N-[5-(chloroacetyl)-2-hydroxyphenyl]acetamide

Database IDs

• MDL Number: MFCD07355823
• PubChem SID: 164306549
• PubChem CID: 7131311

CALCULATED PROPERTIES

• Acid pKa: 7.0277605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98978263
• LogD (pH = 7.4): 0.48409685
• Log P: 1.0023822
• Molar Refractivity: 58.0579 cm^3
• Polarizability: 21.454287 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.957

Product Information

• Purity: 95%