methyl 2,3,3-trifluoroprop-2-enoate

• ChemBase ID: 8487
• Molecular Formular: C4H3F3O2
• Molecular Mass: 140.0606296
• Monoisotopic Mass: 140.008514
• SMILES: O=C(OC)C(=C(F)F)F
• Canonical SMILES: COC(=O)C(=C(F)F)F
• InChI: InChI=1S/C4H3F3O2/c1-9-4(8)2(5)3(6)7/h1H3
• InChIKey: LOYYAPWQNHOYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,3-trifluoroprop-2-enoate
• IUPAC Traditional name: methyl 2,3,3-trifluoroprop-2-enoate
• Synonyms: Methyl trifluoroacrylate; Methyl 2,3,3-trifluoroprop-2-enoate

Database IDs

• CAS Number: 392-41-6
• MDL Number: MFCD00077566
• PubChem SID: 160971794
• PubChem CID: 2775704

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0189341
• LogD (pH = 7.4): 1.0189341
• Log P: 1.0189341
• Molar Refractivity: 33.393 cm^3
• Polarizability: 8.488908 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86°C
• Density: 1.3259
• Refractive Index: 1.3590

Safety Information

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