N-(2-chloroacetyl)-2-methoxybenzamide

• ChemBase ID: 231830
• Molecular Formular: C10H10ClNO3
• Molecular Mass: 227.6443
• Monoisotopic Mass: 227.03492087
• SMILES: C(=O)(c1c(OC)cccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C10H10ClNO3/c1-15-8-5-3-2-4-7(8)10(14)12-9(13)6-11/h2-5H,6H2,1H3,(H,12,13,14)
• InChIKey: ICBGINVOKCHKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroacetyl)-2-methoxybenzamide
• IUPAC Traditional name: N-(2-chloroacetyl)-2-methoxybenzamide
• Synonyms: N-(2-Chloro-acetyl)-2-methoxy-benzamide

Database IDs

• MDL Number: MFCD03982150
• PubChem SID: 164287740
• PubChem CID: 2366967

CALCULATED PROPERTIES

• Acid pKa: 7.3452764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1543767
• LogD (pH = 7.4): 0.83720684
• Log P: 1.1921669
• Molar Refractivity: 55.9187 cm^3
• Polarizability: 21.35005 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%