2-chloro-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 27052
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(NC(=O)CCl)c(ccc(c1)C)OC
• Canonical SMILES: ClCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C10H12ClNO2/c1-7-3-4-9(14-2)8(5-7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: ZVVBFKIUBBHWEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-Chloro-N-(2-methoxy-5-methylphenyl)acetamide; N1-(2-methoxy-5-methylphenyl)-2-chloroacetamide

Database IDs

• CAS Number: 85817-61-4
• MDL Number: MFCD00095382
• PubChem SID: 160990359
• PubChem CID: 736991

CALCULATED PROPERTIES

• Acid pKa: 12.002583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.10405
• LogD (pH = 7.4): 2.10404
• Log P: 2.1040502
• Molar Refractivity: 57.1786 cm^3
• Polarizability: 21.341957 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.758

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%