1,1,1,3,3-pentafluoro-3-iodopropan-2-one

• ChemBase ID: 8128
• Molecular Formular: C3F5IO
• Molecular Mass: 273.927986
• Monoisotopic Mass: 273.89140372
• SMILES: O=C(C(F)(F)F)C(F)(F)I
• Canonical SMILES: O=C(C(I)(F)F)C(F)(F)F
• InChI: InChI=1S/C3F5IO/c4-2(5,6)1(10)3(7,8)9
• InChIKey: YOHYRGJEKKILDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3-pentafluoro-3-iodopropan-2-one
• IUPAC Traditional name: 1,1,1,3,3-pentafluoro-3-iodopropan-2-one
• Synonyms: Iodopentafluoroacetone; 3-Iodo-1,1,1,3,3-pentafluoroacetone; 3-Iodo-1,1,1,3,3-pentafluoropropan-2-one; Iodopentafluoroacetone 97%

Database IDs

• CAS Number: 57069-95-1
• MDL Number: MFCD00153198
• PubChem SID: 160971435
• PubChem CID: 3800615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7077
• LogD (pH = 7.4): 2.7077
• Log P: 2.7077
• Molar Refractivity: 31.1899 cm^3
• Polarizability: 12.074231 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-55°C
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL, LACHRYMATOR; Toxic/Lachrymatory/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%