2-chloro-N-(3-chloro-2-methylphenyl)acetamide

• ChemBase ID: 26920
• Molecular Formular: C9H9Cl2NO
• Molecular Mass: 218.07986
• Monoisotopic Mass: 217.00611927
• SMILES: c1(c(NC(=O)CCl)cccc1Cl)C
• Canonical SMILES: ClCC(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C9H9Cl2NO/c1-6-7(11)3-2-4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: QJZOMYDYUYMZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99585-94-1
• MDL Number: MFCD00018897
• PubChem SID: 160990227
• PubChem CID: 226000

CALCULATED PROPERTIES

• Acid pKa: 13.351059
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.865766
• LogD (pH = 7.4): 2.8657656
• Log P: 2.865766
• Molar Refractivity: 55.5202 cm^3
• Polarizability: 20.71745 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.594

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%