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

• ChemBase ID: 99388
• Molecular Formular: C5H5BrF2O2
• Molecular Mass: 214.9928064
• Monoisotopic Mass: 213.94409784
• SMILES: O=C(C(F)(Br)F)OCC=C
• Canonical SMILES: C=CCOC(=O)C(Br)(F)F
• InChI: InChI=1S/C5H5BrF2O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
• InChIKey: YHYZVEQMOASHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-bromo-2,2-difluoroacetate
• IUPAC Traditional name: prop-2-en-1-yl 2-bromo-2,2-difluoroacetate
• Synonyms: Allyl bromodifluoroacetate 97%

Database IDs

• CAS Number: 155820-76-1
• MDL Number: MFCD08460495
• PubChem SID: 162085656
• PubChem CID: 10330879

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1431863
• LogD (pH = 7.4): 2.1431863
• Log P: 2.1431863
• Molar Refractivity: 35.229 cm^3
• Polarizability: 13.380644 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant