2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide

• ChemBase ID: 26941
• Molecular Formular: C9H9Cl2NO2
• Molecular Mass: 234.07926
• Monoisotopic Mass: 233.00103389
• SMILES: c1(NC(=O)CCl)cc(ccc1OC)Cl
• Canonical SMILES: ClCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C9H9Cl2NO2/c1-14-8-3-2-6(11)4-7(8)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: SPULYDBQXNEJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
• Synonyms: 2-Chloro-N-(5-chloro-2-methoxyphenyl)acetamide

Database IDs

• CAS Number: 35588-41-1
• MDL Number: MFCD00157382
• PubChem SID: 160990248
• PubChem CID: 776663

CALCULATED PROPERTIES

• Acid pKa: 11.827181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1946733
• LogD (pH = 7.4): 2.194658
• Log P: 2.1946733
• Molar Refractivity: 56.9422 cm^3
• Polarizability: 21.515955 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%