1,1,1-trifluoro-4-iodobutane

• ChemBase ID: 7014
• Molecular Formular: C4H6F3I
• Molecular Mass: 237.9901196
• Monoisotopic Mass: 237.94663285
• SMILES: C(I)CCC(F)(F)F
• Canonical SMILES: ICCCC(F)(F)F
• InChI: InChI=1S/C4H6F3I/c5-4(6,7)2-1-3-8/h1-3H2
• InChIKey: LNDGACQEAYKNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-iodobutane
• IUPAC Traditional name: 1,1,1-trifluoro-4-iodobutane
• Synonyms: 4,4,4-Trifluorobutyl iodide; 1-Iodo-4,4,4-trifluorobutane 99%; 4-Iodo-1,1,1-trifluorobutane; 1-Iodo-4,4,4-trifluorobutane; 1,1,1-Trifluoro-4-iodobutane; 1,1,1-三氟-4-碘丙烷,

Database IDs

• CAS Number: 461-17-6
• EC Number: 000-000-0
• MDL Number: MFCD00041543
• Beilstein Number: 1736064
• PubChem SID: 160970321
• PubChem CID: 2775189

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9658484
• LogD (pH = 7.4): 2.9658484
• Log P: 2.9658484
• Molar Refractivity: 34.2014 cm^3
• Polarizability: 13.172539 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127°C; 126-127°C
• Flash Point: >100°C; >100°C(212°F)
• Density: 1.85
• Refractive Index: 1.4326; 1.4335

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98+%, stab. with copper