3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid

• ChemBase ID: 9280
• Molecular Formular: C4H2F6O2
• Molecular Mass: 196.0478992
• Monoisotopic Mass: 195.99589862
• SMILES: C(C(=O)O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C4H2F6O2/c5-3(6,7)1(2(11)12)4(8,9)10/h1H,(H,11,12)
• InChIKey: RAEAYTICAPHWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid
• Synonyms: 3,3,3-Trifluoro-2-(trifluoromethyl)propionic acid; 3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid; 3,3,3-Trifluoro-2-(trifluoromethyl)propionic acid; 2H-Perfluoro-2-methylpropanoic acid; 2-(Trifluoromethyl)-3,3,3-trifluoropropionic acid; 3,3,3-三氟-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 564-10-3
• MDL Number: MFCD00464165
• PubChem SID: 160972587; 24850851
• PubChem CID: 385606

CALCULATED PROPERTIES

• Acid pKa: 2.2372348
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2984015
• LogD (pH = 7.4): -2.9476058
• Log P: 1.7490306
• Molar Refractivity: 23.7101 cm^3
• Polarizability: 8.889698 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.5-50.5°C; 50-53 °C(lit.)
• Boiling Point: 125°C/750mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CF3)2CHCO2H

DETAILS

Sigma Aldrich - 180106

Packaging
1, 5 g in glass bottle