2,2,2-trifluoroethyl 2-fluoroprop-2-enoate

• ChemBase ID: 97952
• Molecular Formular: C5H4F4O2
• Molecular Mass: 172.0776728
• Monoisotopic Mass: 172.01474225
• SMILES: FC(=C)C(=O)OCC(F)(F)F
• Canonical SMILES: FC(=C)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H4F4O2/c1-3(6)4(10)11-2-5(7,8)9/h1-2H2
• InChIKey: COXVPPNYSBFWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2-fluoroprop-2-enoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2-fluoroprop-2-enoate
• Synonyms: 2,2,2-Trifluoroethyl-2-fluoroacrylate

Database IDs

• CAS Number: 74359-10-7
• MDL Number: MFCD04039290
• PubChem SID: 162084429
• PubChem CID: 2782531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7948805
• LogD (pH = 7.4): 1.7948805
• Log P: 1.7948805
• Molar Refractivity: 27.7135 cm^3
• Polarizability: 10.239454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 28°C/30mm

Safety Information

• Storage Warning: Irritant