2-(trifluoromethyl)prop-2-enoic acid

• ChemBase ID: 9317
• Molecular Formular: C4H3F3O2
• Molecular Mass: 140.0606296
• Monoisotopic Mass: 140.008514
• SMILES: O=C(C(=C)C(F)(F)F)O
• Canonical SMILES: C=C(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)
• InChIKey: VLSRKCIBHNJFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)prop-2-enoic acid
• IUPAC Traditional name: 2-(trifluoromethyl)prop-2-enoic acid
• Synonyms: 2-(trifluoromethyl)prop-2-enoic acid; TFMAA; 2-(Trifluoromethyl)acrylic acid; 2-(Trifluoromethyl)prop-2-enoic acid; 2-(Trifluoromethyl)acrylic acid 98%; 2-(Trifluoromethyl)propenoic acid; 2-(TRIFLUOROMETHYL)ACRYLIC ACID; 2-(Trifluoromethyl)propenoic acid; 2-(三氟甲基)丙烯酸

Database IDs

• CAS Number: 381-98-6
• MDL Number: MFCD00042424
• PubChem SID: 160972624; 24862803
• PubChem CID: 587694

CALCULATED PROPERTIES

• Acid pKa: 3.0602908
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1144017
• LogD (pH = 7.4): -2.1740575
• Log P: 1.2929249
• Molar Refractivity: 22.581 cm^3
• Polarizability: 8.280639 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 49-51°C; 51 - 52°C; 51-52 °C(lit.)
• Boiling Point: 86°C/35mm
• Flash Point: 179.6 °F; 82 °C; 82°C; 82°C(180°F)
• Hydrophobicity(logP): 1.419

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: H2C=C(CF3)CO2H

DETAILS

Sigma Aldrich - 369144

Packaging
1, 5 g in glass bottle