(2Z)-4,4,4-trifluoro-2-iodobut-2-en-1-ol

• ChemBase ID: 12159
• Molecular Formular: C4H4F3IO
• Molecular Mass: 251.9736396
• Monoisotopic Mass: 251.92589741
• SMILES: C(/C(=C/C(F)(F)F)/I)O
• Canonical SMILES: OC/C(=C/C(F)(F)F)/I
• InChI: InChI=1S/C4H4F3IO/c5-4(6,7)1-3(8)2-9/h1,9H,2H2/b3-1-
• InChIKey: IKZCFFDZPLSYCR-IWQZZHSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4,4,4-trifluoro-2-iodobut-2-en-1-ol; 4,4,4-trifluoro-2-iodobut-2-en-1-ol
• IUPAC Traditional name: (2Z)-4,4,4-trifluoro-2-iodobut-2-en-1-ol; 4,4,4-trifluoro-2-iodobut-2-en-1-ol
• Synonyms: 4,4,4-Trifluoro-2-iodobut-2-en-1-ol; 2-Iodo-4,4,4-trifluorobut-2-en-1-ol 97%

Database IDs

• CAS Number: 674-35-1
• MDL Number: MFCD00156050
• PubChem SID: 160975466
• PubChem CID: 5709616

CALCULATED PROPERTIES

• Acid pKa: 14.063325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5253978
• LogD (pH = 7.4): 1.5253977
• Log P: 1.5253978
• Molar Refractivity: 37.3039 cm^3
• Polarizability: 13.711751 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75°C/10mm
• Density: 2.076
• Refractive Index: 1.4782

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%