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

• ChemBase ID: 62557
• Molecular Formular: C8H7ClINO
• Molecular Mass: 295.50475
• Monoisotopic Mass: 294.92608953
• SMILES: C(=O)(Nc1cc(I)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)I
• InChI: InChI=1S/C8H7ClINO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
• InChIKey: RTCFRHNFYYNTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-iodophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-iodophenyl)acetamide
• Synonyms: 2-Chloro-N-(3-iodo-phenyl)-acetamide; 2-chloro-N-(3-iodophenyl)acetamide

Database IDs

• CAS Number: 2564-01-4
• MDL Number: MFCD02580943
• PubChem SID: 162028296
• PubChem CID: 2342100

CALCULATED PROPERTIES

• Acid pKa: 13.262929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6772444
• LogD (pH = 7.4): 2.677244
• Log P: 2.6772444
• Molar Refractivity: 59.0367 cm^3
• Polarizability: 22.339504 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.155

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%