prop-2-en-1-yl 2-chloro-2,2-difluoroacetate

• ChemBase ID: 99387
• Molecular Formular: C5H5ClF2O2
• Molecular Mass: 170.5418064
• Monoisotopic Mass: 169.99461352
• SMILES: O=C(C(F)(Cl)F)OCC=C
• Canonical SMILES: C=CCOC(=O)C(Cl)(F)F
• InChI: InChI=1S/C5H5ClF2O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
• InChIKey: RVOSMQFOBYVXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-chloro-2,2-difluoroacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-chloro-2,2-difluoroacetate
• Synonyms: Allyl chlorodifluoroacetate

Database IDs

• CAS Number: 118337-48-7
• MDL Number: MFCD09033650
• PubChem SID: 162085655
• PubChem CID: 10012339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9928133
• LogD (pH = 7.4): 1.9928133
• Log P: 1.9928133
• Molar Refractivity: 32.4205 cm^3
• Polarizability: 12.195752 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant