(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid

• ChemBase ID: 9288
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: O=C(C(O)(C)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C4H5F3O3/c1-3(10,2(8)9)4(5,6)7/h10H,1H3,(H,8,9)
• InChIKey: CTGJACFEVDCYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; 3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: (2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; 3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid; (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• Synonyms: (2S)-2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid; (2S)-2-Hydroxy-2-(trifluoromethyl)propanoic acid 95+%; (2R)-2-Hydroxy-2-methyl-3,3,3-trifluoropropanoic acid; (2R)-2-Hydroxy-2-methyl-3,3,3-trifluoropropionic acid; (2R)-2-Hydroxy-2-(trifluoromethyl)propanoic acid 97%; 2-Hydroxy-2-methyl-3,3,3-trifluoropropionic acid, 2-Hydroxy-2-(trifluoromethyl)propanoic acid; 2-(Trifluoromethyl)-DL-lactic acid 97%; 2-(Trifluoromethyl)-2-hydroxypropionic acid; 2-(Trifluoromethyl)-2-hydroxypropionic acid; 2-(Trifluoromethyl)lactic acid; 2-Hydroxy-2-(trifluoromethyl)propionic acid; Propanoic acid, 3,3,3-trifluoro-2-hydroxy-2-methyl-, (2S); (R)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid; 2-羟基-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 44864-47-3; 114715-77-4; 24435-45-8; 374-35-6
• MDL Number: MFCD00190646; MFCD07375449; MFCD03095400
• Beilstein Number: 1723691
• PubChem SID: 160972595
• PubChem CID: 2775125

CALCULATED PROPERTIES

• Acid pKa: 2.7643602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1124742
• LogD (pH = 7.4): -2.937756
• Log P: 0.55922467
• Molar Refractivity: 24.2546 cm^3
• Polarizability: 9.312978 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85; 85°C; ca 85°C; ca 85°C
• Boiling Point: 189°C; 189°C
• Flash Point: 103°C

Safety Information

• Storage Warning: Corrosive; Corrosive/Hygroscopic/Store under Argon; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 94%; 95+%; min 98%(ee%:min 98%)