2-chloro-1,1-difluorobuta-1,3-diene

• ChemBase ID: 97156
• Molecular Formular: C4H3ClF2
• Molecular Mass: 124.5164264
• Monoisotopic Mass: 123.98913422
• SMILES: FC(=C(C=C)Cl)F
• Canonical SMILES: C=CC(=C(F)F)Cl
• InChI: InChI=1S/C4H3ClF2/c1-2-3(5)4(6)7/h2H,1H2
• InChIKey: HVTSUTQWLSPXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,1-difluorobuta-1,3-diene
• IUPAC Traditional name: 2-chloro-1,1-difluorobuta-1,3-diene
• Synonyms: 2-Chloro-1,1-difluoro-1,3-butadiene 97%

Database IDs

• MDL Number: MFCD01318121
• PubChem SID: 162083769
• PubChem CID: 2773554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0499375
• LogD (pH = 7.4): 2.0499375
• Log P: 2.0499375
• Molar Refractivity: 36.1402 cm^3
• Polarizability: 9.142385 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Harmful/Stench/Keep Cold