(4Z)-5-chloro-4,5-difluoropenta-1,4-diene

• ChemBase ID: 11873
• Molecular Formular: C5H5ClF2
• Molecular Mass: 138.5430064
• Monoisotopic Mass: 138.00478428
• SMILES: C(=C(\CC=C)/F)(\F)/Cl
• Canonical SMILES: F/C(=C(\Cl)/F)/CC=C
• InChI: InChI=1S/C5H5ClF2/c1-2-3-4(7)5(6)8/h2H,1,3H2/b5-4+
• InChIKey: DNVLBCKCKFFSTP-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-5-chloro-4,5-difluoropenta-1,4-diene; 1-chloro-1,2-difluoropenta-1,4-diene
• IUPAC Traditional name: (4Z)-5-chloro-4,5-difluoropenta-1,4-diene; 1-chloro-1,2-difluoropenta-1,4-diene
• Synonyms: 1-Chloro-1,2-difluoro-1,4-pentadiene; 1-Chloro-1,2-difluoropenta-1,4-diene

Database IDs

• CAS Number: 1730-23-0
• MDL Number: MFCD03094212
• PubChem SID: 160975180
• PubChem CID: 2778262

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1648452
• LogD (pH = 7.4): 2.1648452
• Log P: 2.1648452
• Molar Refractivity: 40.9418 cm^3
• Polarizability: 10.929065 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78.5°C
• Density: 1.141
• Refractive Index: 1.3992

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%