(4-iodophenyl)(phenyl)methanone

• ChemBase ID: 9984
• Molecular Formular: C13H9IO
• Molecular Mass: 308.11443
• Monoisotopic Mass: 307.96981291
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C13H9IO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H
• InChIKey: OCAJMURFVZWFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-iodophenyl)(phenyl)methanone
• IUPAC Traditional name: (4-iodophenyl)(phenyl)methanone
• Synonyms: 4-Iodobenzophenone

Database IDs

• CAS Number: 6136-66-9
• MDL Number: MFCD00270109
• PubChem SID: 160973291
• PubChem CID: 569638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.361543
• LogD (pH = 7.4): 4.361543
• Log P: 4.361543
• Molar Refractivity: 69.996 cm^3
• Polarizability: 26.977541 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%