3-chloro-1,1,1-trifluoro-4-propoxybut-3-en-2-one

• ChemBase ID: 284715
• Molecular Formular: C7H8ClF3O2
• Molecular Mass: 216.5854296
• Monoisotopic Mass: 216.01649184
• SMILES: C(=O)(C(F)(F)F)/C(=C/OCCC)/Cl
• Canonical SMILES: CCCO/C=C(/C(=O)C(F)(F)F)\Cl
• InChI: InChI=1S/C7H8ClF3O2/c1-2-3-13-4-5(8)6(12)7(9,10)11/h4H,2-3H2,1H3
• InChIKey: JBUFTCBEJWTMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1,1-trifluoro-4-propoxybut-3-en-2-one
• IUPAC Traditional name: 3-chloro-1,1,1-trifluoro-4-propoxybut-3-en-2-one
• Synonyms: 3-chloro-1,1,1-trifluoro-4-propoxybut-3-en-2-one

Database IDs

• MDL Number: MFCD21334163
• PubChem SID: 180670246
• PubChem CID: 17804666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.785599
• LogD (pH = 7.4): 2.785599
• Log P: 2.785599
• Molar Refractivity: 42.6455 cm^3
• Polarizability: 15.693556 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%