methyl (2E)-4,4,4-trifluorobut-2-enoate

• ChemBase ID: 7399
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: C(=C\C(=O)OC)/C(F)(F)F
• Canonical SMILES: COC(=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H,1H3/b3-2+
• InChIKey: DMMZYYLXAGRBDO-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-4,4,4-trifluorobut-2-enoate; methyl 4,4,4-trifluorobut-2-enoate
• IUPAC Traditional name: methyl (2E)-4,4,4-trifluorobut-2-enoate; methyl 4,4,4-trifluorobut-2-enoate
• Synonyms: 4,4,4-Trifluorocrotonic acid methyl ester; Methyl 4,4,4-trifluorocrotonate; Methyl 4,4,4-trifluorocrotonate; Methyl 4,4,4-trifluorocrotonate 95%; 4,4,4-三氟巴豆酸甲酯

Database IDs

• CAS Number: 85694-31-1
• EC Number: 000-000-0
• MDL Number: MFCD00077567
• PubChem SID: 160970706
• PubChem CID: 5371282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6632367
• LogD (pH = 7.4): 1.6632367
• Log P: 1.6632367
• Molar Refractivity: 28.6665 cm^3
• Polarizability: 10.195055 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C; 95°C
• Refractive Index: 1.3535; 1.3635; 1.3639

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%