3-iodo-2-methylprop-1-ene

• ChemBase ID: 143489
• Molecular Formular: C4H7I
• Molecular Mass: 182.00285
• Monoisotopic Mass: 181.95924822
• SMILES: CC(=C)CI
• Canonical SMILES: CC(=C)CI
• InChI: InChI=1S/C4H7I/c1-4(2)3-5/h1,3H2,2H3
• InChIKey: HVSJHYFLAANPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2-methylprop-1-ene
• IUPAC Traditional name: 3-iodo-2-methylprop-1-ene
• Synonyms: Methallyl iodide; Methylallyl iodide; 3-Iodo-2-methylpropene

Database IDs

• CAS Number: 3756-30-7
• MDL Number: MFCD12026120
• Beilstein Number: 1098356
• PubChem SID: 162237708
• PubChem CID: 10877752

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4263988
• LogD (pH = 7.4): 2.4263988
• Log P: 2.4263988
• Molar Refractivity: 32.9892 cm^3
• Polarizability: 12.910535 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 46.4 °F; 8 °C
• Density: 1.693 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: 3
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• 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: ≥97.0% (GC)
• Contains: copper as stabilizer
• Empirical Formula (Hill Notation): C4H7I