2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide

• ChemBase ID: 232418
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(c(cc(cc1C)CNC(=O)CCl)C)O
• Canonical SMILES: ClCC(=O)NCc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C11H14ClNO2/c1-7-3-9(4-8(2)11(7)15)6-13-10(14)5-12/h3-4,15H,5-6H2,1-2H3,(H,13,14)
• InChIKey: UHLTWTVSXSHDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-hydroxy-3,5-dimethylphenyl)methyl]acetamide
• Synonyms: 2-Chloro-N-(4-hydroxy-3,5-dimethyl-benzyl)-acetamide

Database IDs

• MDL Number: MFCD04612952
• PubChem SID: 164288328
• PubChem CID: 2461529

CALCULATED PROPERTIES

• Acid pKa: 10.208524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1784737
• LogD (pH = 7.4): 2.1778114
• Log P: 2.178482
• Molar Refractivity: 60.7917 cm^3
• Polarizability: 23.039747 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%