1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one

• ChemBase ID: 244103
• Molecular Formular: C6H7ClF2O2
• Molecular Mass: 184.5683864
• Monoisotopic Mass: 184.01026358
• SMILES: C(C(=O)/C=C/OCC)(F)(F)Cl
• Canonical SMILES: CCO/C=C/C(=O)C(Cl)(F)F
• InChI: InChI=1S/C6H7ClF2O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
• InChIKey: TWVHVIKKHIBYQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
• IUPAC Traditional name: 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one
• Synonyms: 1-chloro-4-ethoxy-1,1-difluorobut-3-en-2-one

Database IDs

• MDL Number: MFCD02186430
• PubChem SID: 164300013
• PubChem CID: 5796722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.080811
• LogD (pH = 7.4): 2.080811
• Log P: 2.080811
• Molar Refractivity: 38.165 cm^3
• Polarizability: 13.962793 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%