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

• ChemBase ID: 9534
• Molecular Formular: C4H2F6O3
• Molecular Mass: 212.0472992
• Monoisotopic Mass: 211.99081324
• SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)O)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C4H2F6O3/c5-3(6,7)2(13,1(11)12)4(8,9)10/h13H,(H,11,12)
• InChIKey: CMQUGOHGJUTDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoic acid
• Synonyms: 2,2-Bis(trifluoromethyl)-2-hydroxyacetic acid; 2,2-Bis(trifluoromethyl)glycolic acid; 2,2-Bis(trifluoromethyl)(hydroxy)acetic acid,2-Hydroxy- 3,3,3-Trifluoro-2-(trifluoromethyl)propanoic acid; Perfluoro-2-hydroxy-2-methylpropanoic acid 95%; 3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propionic acid; 2-羟基-3,3,3-三氟-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 662-22-6
• MDL Number: MFCD00190631
• Beilstein Number: 1790446
• PubChem SID: 160972841
• PubChem CID: 2725043

CALCULATED PROPERTIES

• Acid pKa: 1.8498962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1334836
• LogD (pH = 7.4): -2.7050211
• Log P: 1.1575129
• Molar Refractivity: 24.9561 cm^3
• Polarizability: 9.671588 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C; 77-74°C; 77-84°C
• Boiling Point: 153-156°C; 153-156°C
• Density: 1.183

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 95+%