2,2,2-trifluoroethyl (2E)-but-2-enoate

• ChemBase ID: 12153
• Molecular Formular: C6H7F3O2
• Molecular Mass: 168.1137896
• Monoisotopic Mass: 168.03981412
• SMILES: C(=O)(/C=C/C)OCC(F)(F)F
• Canonical SMILES: C/C=C/C(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H7F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-3H,4H2,1H3/b3-2+
• InChIKey: ONXSXFVUGJKVRW-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl (2E)-but-2-enoate; 2,2,2-trifluoroethyl but-2-enoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl (2E)-but-2-enoate; 2,2,2-trifluoroethyl but-2-enoate
• Synonyms: 2,2,2-Trifluoroethyl crotonate; 2,2,2-Trifluoroethyl crotonate 99%

Database IDs

• CAS Number: 287957-36-2
• MDL Number: MFCD04038364
• PubChem SID: 160975460
• PubChem CID: 5709615

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.253906
• LogD (pH = 7.4): 2.253906
• Log P: 2.253906
• Molar Refractivity: 33.1841 cm^3
• Polarizability: 11.939013 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-53°C/115mm
• Density: 1.18

Safety Information

• Storage Warning: FLAMMABLE; Irritant
• TSCA Listed: false

Product Information

• Purity: 99%