1-ethynyl-2-iodobenzene

• ChemBase ID: 78230
• Molecular Formular: C8H5I
• Molecular Mass: 228.02977
• Monoisotopic Mass: 227.94359816
• SMILES: Ic1c(cccc1)C#C
• Canonical SMILES: C#Cc1ccccc1I
• InChI: InChI=1S/C8H5I/c1-2-7-5-3-4-6-8(7)9/h1,3-6H
• InChIKey: TZZCAXOOMCXIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-iodobenzene
• IUPAC Traditional name: 1-ethynyl-2-iodobenzene
• Synonyms: 1-Ethynyl-2-iodobenzene; 2-Iodophenylacetylene

Database IDs

• CAS Number: 766-50-7
• PubChem SID: 162043024
• PubChem CID: 11345197

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0530255
• LogD (pH = 7.4): 3.0530255
• Log P: 3.0530255
• Molar Refractivity: 44.5928 cm^3
• Polarizability: 17.99094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true