3-(4-iodophenyl)-3-oxopropanenitrile

• ChemBase ID: 91345
• Molecular Formular: C9H6INO
• Molecular Mass: 271.05451
• Monoisotopic Mass: 270.94941182
• SMILES: Ic1ccc(cc1)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
• InChIKey: QPMWEBPDZJGVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-iodophenyl)-3-oxopropanenitrile
• Synonyms: 4-Iodobenzoylacetonitrile

Database IDs

• CAS Number: 206346-33-0
• MDL Number: MFCD04114351
• PubChem SID: 162078049
• PubChem CID: 23132118

CALCULATED PROPERTIES

• Acid pKa: 8.714901
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4097507
• LogD (pH = 7.4): 2.3894966
• Log P: 2.410015
• Molar Refractivity: 55.1467 cm^3
• Polarizability: 20.953827 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%