2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene

• ChemBase ID: 7999
• Molecular Formular: C4ClF7
• Molecular Mass: 216.4846224
• Monoisotopic Mass: 215.95767522
• SMILES: C(=C(\C(F)(F)F)/Cl)(/C(F)(F)F)\F
• Canonical SMILES: F/C(=C(\C(F)(F)F)/Cl)/C(F)(F)F
• InChI: InChI=1S/C4ClF7/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+
• InChIKey: WZCQDYGWGDYQNC-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene; (2E)-2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene
• IUPAC Traditional name: 2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene; (2E)-2-chloro-1,1,1,3,4,4,4-heptafluorobut-2-ene
• Synonyms: 3-Chloroheptafluoro-2-butene; 3-Chloroheptafluorobut-2-ene; 2-Chloroheptafluorobut-2-ene 98%; 2-Chloroheptafluoro-2-butene; 3-氯七氟-2-丁烯

Database IDs

• CAS Number: 434-41-3
• EC Number: 000-000-0
• MDL Number: MFCD00039261
• Beilstein Number: 1783461
• PubChem SID: 160971306
• PubChem CID: 2736593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6211166
• LogD (pH = 7.4): 2.6211166
• Log P: 2.6211166
• Molar Refractivity: 28.0318 cm^3
• Polarizability: 9.781048 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 31-32°C; 32°C; 32.2°C
• Density: 1.548; 1.5482
• Refractive Index: 1.2940; 1.2946

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-24/25
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%

DETAILS

Apollo Scientific Ltd - PC9981

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