5-iodopent-1-yne

• ChemBase ID: 143477
• Molecular Formular: C5H7I
• Molecular Mass: 194.01355
• Monoisotopic Mass: 193.95924822
• SMILES: C#CCCCI
• Canonical SMILES: ICCCC#C
• InChI: InChI=1S/C5H7I/c1-2-3-4-5-6/h1H,3-5H2
• InChIKey: SEHFYZRHGUPLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodopent-1-yne
• IUPAC Traditional name: 5-iodopent-1-yne
• Synonyms: 5-Iodo-1-pentyne

Database IDs

• CAS Number: 2468-55-5
• MDL Number: MFCD09907724
• Beilstein Number: 1736711
• PubChem SID: 162237696
• PubChem CID: 11019720

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4131007
• LogD (pH = 7.4): 2.4131007
• Log P: 2.4131007
• Molar Refractivity: 36.4807 cm^3
• Polarizability: 13.904596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 46.4 °F; 8 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 3
• Risk Statements: 11-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C5H7I