2-(2-chlorophenyl)-N-(3-hydroxypropyl)acetamide

• ChemBase ID: 266503
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(Cc1c(Cl)cccc1)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C11H14ClNO2/c12-10-5-2-1-4-9(10)8-11(15)13-6-3-7-14/h1-2,4-5,14H,3,6-8H2,(H,13,15)
• InChIKey: UWXBNFCQYYQVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)acetamide
• Synonyms: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)acetamide

Database IDs

• MDL Number: MFCD12178389
• PubChem SID: 164322413
• PubChem CID: 43390107

CALCULATED PROPERTIES

• Acid pKa: 14.410788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.00163
• LogD (pH = 7.4): 1.00163
• Log P: 1.00163
• Molar Refractivity: 60.047 cm^3
• Polarizability: 23.248539 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 1.304

Product Information

• Purity: 95%