2-chloro-N-(4-iodophenyl)propanamide

• ChemBase ID: 72097
• Molecular Formular: C9H9ClINO
• Molecular Mass: 309.53133
• Monoisotopic Mass: 308.94173959
• SMILES: C(=O)(Nc1ccc(I)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)I)Cl
• InChI: InChI=1S/C9H9ClINO/c1-6(10)9(13)12-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,13)
• InChIKey: BHBRUZQSWNMSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-iodophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-iodophenyl)propanamide
• Synonyms: 2-Chloro-N-(4-iodophenyl)propanamide

Database IDs

• MDL Number: MFCD02662338
• PubChem SID: 162037284
• PubChem CID: 3612609

CALCULATED PROPERTIES

• Acid pKa: 13.305488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2460086
• LogD (pH = 7.4): 3.2460082
• Log P: 3.2460086
• Molar Refractivity: 63.5306 cm^3
• Polarizability: 24.137375 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.684

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%