hexafluorocyclobut-1-ene

• ChemBase ID: 8873
• Molecular Formular: C4F6
• Molecular Mass: 162.0332192
• Monoisotopic Mass: 161.99041932
• SMILES: C1(C(C(=C1F)F)(F)F)(F)F
• Canonical SMILES: FC1=C(F)C(C1(F)F)(F)F
• InChI: InChI=1S/C4F6/c5-1-2(6)4(9,10)3(1,7)8
• InChIKey: QVHWOZCZUNPZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluorocyclobut-1-ene
• IUPAC Traditional name: cyclobutene, hexafluoro-
• Synonyms: Hexafluorocyclobutene; Hexafluorocyclobutene 97%

Database IDs

• CAS Number: 697-11-0
• MDL Number: MFCD00039443
• PubChem SID: 160972180
• PubChem CID: 12767

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.4793419
• LogD (pH = 7.4): 1.4793419
• Log P: 1.4793419
• Molar Refractivity: 19.9102 cm^3
• Polarizability: 7.0754805 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -60°C
• Boiling Point: 1°C; 39238°C
• Flash Point: none°C
• Density: 1.602

Safety Information

• Storage Warning: GAS, TOXIC BY INHALATION, FLAMMABLE; Toxic
• TSCA Listed: false

Product Information

• Purity: 99%

DETAILS

Apollo Scientific Ltd - PC4671

Cylinder - CGA 110 connection