2-chloro-N-[1-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 245227
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(C(NC(=O)CCl)C)c(OC)cccc1
• Canonical SMILES: ClCC(=O)NC(c1ccccc1OC)C
• InChI: InChI=1S/C11H14ClNO2/c1-8(13-11(14)7-12)9-5-3-4-6-10(9)15-2/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: FULKALPYHHSNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-chloro-N-[1-(2-methoxyphenyl)ethyl]acetamide

Database IDs

• CAS Number: 40023-06-1
• MDL Number: MFCD06655268
• PubChem SID: 164301137
• PubChem CID: 4961835

CALCULATED PROPERTIES

• Acid pKa: 11.764961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7141082
• LogD (pH = 7.4): 1.7140918
• Log P: 1.7141085
• Molar Refractivity: 59.6104 cm^3
• Polarizability: 23.25655 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%