2-chloro-1,1,1,2,3,3,3-heptafluoropropane

• ChemBase ID: 94530
• Molecular Formular: C3ClF7
• Molecular Mass: 204.4739224
• Monoisotopic Mass: 203.95767522
• SMILES: FC(F)(C(C(F)(F)F)(F)Cl)F
• Canonical SMILES: FC(C(F)(F)F)(C(F)(F)F)Cl
• InChI: InChI=1S/C3ClF7/c4-1(5,2(6,7)8)3(9,10)11
• InChIKey: KJGXPVLCSICDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,2,3,3,3-heptafluoropropane
• IUPAC Traditional name: 2-chloro-1,1,1,2,3,3,3-heptafluoropropane
• Synonyms: 2-Chloroheptafluoropropane (CFC-217ba) 99.5%

Database IDs

• CAS Number: 76-18-6
• MDL Number: MFCD00042215
• PubChem SID: 162081184
• PubChem CID: 66156

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2157874
• LogD (pH = 7.4): 3.2157874
• Log P: 3.2157874
• Molar Refractivity: 22.4557 cm^3
• Polarizability: 8.434164 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -2°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC1930G

Cylinder - 1/4" NPT connection