1,1,1-trifluoro-3-iodobutane

• ChemBase ID: 7013
• Molecular Formular: C4H6F3I
• Molecular Mass: 237.9901196
• Monoisotopic Mass: 237.94663285
• SMILES: C(F)(F)(F)CC(I)C
• Canonical SMILES: CC(CC(F)(F)F)I
• InChI: InChI=1S/C4H6F3I/c1-3(8)2-4(5,6)7/h3H,2H2,1H3
• InChIKey: SYXQWKHNRKDCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-iodobutane
• IUPAC Traditional name: 1,1,1-trifluoro-3-iodobutane
• Synonyms: 3-Iodo-1,1,1-trifluorobutane, tech.; 3-Iodo-1,1,1-trifluorobutane

Database IDs

• CAS Number: 540-87-4
• MDL Number: MFCD00077612
• PubChem SID: 160970320
• PubChem CID: 573873

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7403553
• LogD (pH = 7.4): 2.7403553
• Log P: 2.7403553
• Molar Refractivity: 33.9144 cm^3
• Polarizability: 13.174861 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-103°C; 103-104°C
• Refractive Index: 1.4277

Safety Information

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

Product Information

• Purity: 93%