2-chloro-1-(4-iodophenyl)ethan-1-one

• ChemBase ID: 241777
• Molecular Formular: C8H6ClIO
• Molecular Mass: 280.49011
• Monoisotopic Mass: 279.91519049
• SMILES: C(=O)(c1ccc(cc1)I)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C8H6ClIO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: LJKQIBWZNUCGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-iodophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-iodophenyl)ethanone
• Synonyms: 2-chloro-1-(4-iodophenyl)ethanone

Database IDs

• CAS Number: 4209-04-5
• MDL Number: MFCD06366756
• PubChem SID: 164297687
• PubChem CID: 2578185

CALCULATED PROPERTIES

• Acid pKa: 15.331759
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9971817
• LogD (pH = 7.4): 2.9971817
• Log P: 2.9971817
• Molar Refractivity: 54.5765 cm^3
• Polarizability: 21.155817 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%