1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane

• ChemBase ID: 8900
• Molecular Formular: C4ClF9
• Molecular Mass: 254.4814288
• Monoisotopic Mass: 253.95448166
• SMILES: C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: FC(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4ClF9/c5-3(10,11)1(6,7)2(8,9)4(12,13)14
• InChIKey: GIUDNRMHWCAPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,4-nonafluorobutane
• Synonyms: 1-Chlorononafluorobutane 96%; 1-Chlorononafluorobutane

Database IDs

• CAS Number: 558-89-4
• MDL Number: MFCD00798130
• PubChem SID: 160972207
• PubChem CID: 2736628

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6896894
• LogD (pH = 7.4): 3.6896894
• Log P: 3.6896894
• Molar Refractivity: 27.04 cm^3
• Polarizability: 10.352458 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 29°C

Safety Information

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

Product Information

• Purity: 96%

DETAILS

Apollo Scientific Ltd - PC7881

Cylinder - 1/4" NPT connection