(2-iodoethynyl)benzene

• ChemBase ID: 143452
• Molecular Formular: C8H5I
• Molecular Mass: 228.02977
• Monoisotopic Mass: 227.94359816
• SMILES: c1ccc(cc1)C#CI
• Canonical SMILES: IC#Cc1ccccc1
• InChI: InChI=1S/C8H5I/c9-7-6-8-4-2-1-3-5-8/h1-5H
• InChIKey: VOHWEKIUKSUIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-iodoethynyl)benzene
• IUPAC Traditional name: (2-iodoethynyl)benzene
• Synonyms: 1-Iodo-2-phenylacetylene; 1-Iodo-2-phenylethyne; Phenylethynyl iodide; (Iodoethynyl)benzene

Database IDs

• CAS Number: 932-88-7
• MDL Number: MFCD00457145
• Beilstein Number: 1905735
• PubChem SID: 162237671
• PubChem CID: 99382

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4518
• LogD (pH = 7.4): 3.4518
• Log P: 3.4518
• Molar Refractivity: 43.5935 cm^3
• Polarizability: 17.908644 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DA3400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C8H5I

DETAILS

Sigma Aldrich - 728268

Packaging
500 mg in glass bottle