2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide

• ChemBase ID: 27040
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1(cc(NC(=O)CCl)ccc1OC)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H9Cl2NO2/c1-14-8-3-2-6(4-7(8)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: GKEFUXJDYQAQTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-methoxyphenyl)acetamide
• Synonyms: 2-Chloro-N-(3-chloro-4-methoxyphenyl)acetamide

Database IDs

• CAS Number: 7072-94-8
• MDL Number: MFCD02965607
• PubChem SID: 160990347
• PubChem CID: 2404804

CALCULATED PROPERTIES

• Acid pKa: 13.668016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1946733
• LogD (pH = 7.4): 2.1946733
• Log P: 2.1946733
• Molar Refractivity: 56.9422 cm^3
• Polarizability: 21.539272 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.53

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%