2-chloro-N-(3-iodo-4-methylphenyl)acetamide

• ChemBase ID: 252340
• Molecular Formular: C9H9ClINO
• Molecular Mass: 309.53133
• Monoisotopic Mass: 308.94173959
• SMILES: c1(cc(NC(=O)CCl)ccc1C)I
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)I)C
• InChI: InChI=1S/C9H9ClINO/c1-6-2-3-7(4-8(6)11)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: YKWLFHKFGPRNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-iodo-4-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-iodo-4-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(3-iodo-4-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD00566831
• PubChem SID: 164308250
• PubChem CID: 25323344

CALCULATED PROPERTIES

• Acid pKa: 13.57873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.190666
• LogD (pH = 7.4): 3.1906655
• Log P: 3.190666
• Molar Refractivity: 64.0779 cm^3
• Polarizability: 24.069538 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%