1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane

• ChemBase ID: 6453
• Molecular Formular: C5H4F7I
• Molecular Mass: 323.9785524
• Monoisotopic Mass: 323.92459567
• SMILES: C(C(CCI)(F)C(F)(F)F)(F)(F)F
• Canonical SMILES: ICCC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5H4F7I/c6-3(1-2-13,4(7,8)9)5(10,11)12/h1-2H2
• InChIKey: NRVDKMYDLZBFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethyl)butane
• Synonyms: 4-Iodo-2-(trifluoromethyl)-1,1,1,2-tetrafluoro-butane; 4-Iodo-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane 97%

Database IDs

• CAS Number: 99324-96-6
• MDL Number: MFCD00042316
• PubChem SID: 160969760
• PubChem CID: 629659

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6064656
• LogD (pH = 7.4): 3.6064656
• Log P: 3.6064656
• Molar Refractivity: 39.4701 cm^3
• Polarizability: 15.2307 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C
• Flash Point: none°C
• Refractive Index: 1.381

Safety Information

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

Product Information

• Purity: 97%