N-(2-iodophenyl)acetamide

• ChemBase ID: 143471
• Molecular Formular: C8H8INO
• Molecular Mass: 261.05969
• Monoisotopic Mass: 260.96506188
• SMILES: CC(=O)Nc1ccccc1I
• Canonical SMILES: CC(=O)Nc1ccccc1I
• InChI: InChI=1S/C8H8INO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
• InChIKey: BCJOKHQYEDXBSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-iodophenyl)acetamide
• IUPAC Traditional name: 2-iodoacetanilide
• Synonyms: N-(2-Iodophenyl)acetamide; 2′-Iodoacetanilide

Database IDs

• CAS Number: 19591-17-4
• MDL Number: MFCD00099251
• Beilstein Number: 2803067
• PubChem SID: 162237690
• PubChem CID: 140559

CALCULATED PROPERTIES

• Acid pKa: 13.155927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1399007
• LogD (pH = 7.4): 2.1399
• Log P: 2.1399007
• Molar Refractivity: 54.2835 cm^3
• Polarizability: 20.400873 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C8H8INO