2-(4-chlorophenyl)-N-methoxy-N-methylacetamide

• ChemBase ID: 248647
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(N(OC)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CON(C(=O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-12(14-2)10(13)7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: BNTCLWSIMGZQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-methoxy-N-methylacetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-methoxy-N-methylacetamide
• Synonyms: 2-(4-chlorophenyl)-N-methoxy-N-methylacetamide

Database IDs

• MDL Number: MFCD14707575
• PubChem SID: 164304557
• PubChem CID: 18986056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0065513
• LogD (pH = 7.4): 2.0065513
• Log P: 2.0065513
• Molar Refractivity: 55.1362 cm^3
• Polarizability: 21.481823 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 2.695

Product Information

• Purity: 95%