(2E)-3-iodobut-2-en-1-ol

• ChemBase ID: 171672
• Molecular Formular: C4H7IO
• Molecular Mass: 198.00225
• Monoisotopic Mass: 197.95416284
• SMILES: C(=C(\I)/C)/CO
• Canonical SMILES: C/C(=C\CO)/I
• InChI: InChI=1S/C4H7IO/c1-4(5)2-3-6/h2,6H,3H2,1H3/b4-2+
• InChIKey: FGVPOVUNPAAFPT-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-iodobut-2-en-1-ol
• IUPAC Traditional name: (2E)-3-iodobut-2-en-1-ol
• Synonyms: (2E)-3-Iodo-2-buten-1-ol; (E)-3-Iodo-2-buten-1-ol

Database IDs

• CAS Number: 37428-58-3
• PubChem SID: 164227582
• PubChem CID: 5314388

CALCULATED PROPERTIES

• Acid pKa: 15.589015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9271095
• LogD (pH = 7.4): 0.9271095
• Log P: 0.9271095
• Molar Refractivity: 36.6024 cm^3
• Polarizability: 13.667212 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Orange Oil