(2S)-3,3,3-trifluoro-2-hydroxypropanoic acid

• ChemBase ID: 93315
• Molecular Formular: C3H3F3O3
• Molecular Mass: 144.0493296
• Monoisotopic Mass: 144.00342862
• SMILES: FC(F)(F)[C@@H](O)C(=O)O
• Canonical SMILES: O[C@H](C(F)(F)F)C(=O)O
• InChI: InChI=1S/C3H3F3O3/c4-3(5,6)1(7)2(8)9/h1,7H,(H,8,9)/t1-/m0/s1
• InChIKey: BVKGUTLIPHZYCX-SFOWXEAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,3,3-trifluoro-2-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-3,3,3-trifluoro-2-hydroxypropanoic acid
• Synonyms: (2R)-2-Hydroxy-3,3,3-trifluoropropanoic acid; 3,3,3-Trifluoro-D-lactic acid; (S)-(-)-3,3,3-Trifluoro-2-hydroxypropanoic acid; (S)-(-)-Trifluorolactic acid; (S)-3,3,3-Trifluoro-2-hydroxypropanoic Acid; (S)-3,3,3-Trifluoro-2-hydroxy-propanoic Acid; (S)-Trifluorolactic Acid; (S)-(-)-3,3,3-三氟-2-羟基丙酸; (S)-(-)-三氟乳酸

Database IDs

• CAS Number: 125995-00-8; 121250-04-2
• MDL Number: MFCD04037238; MFCD03093016
• PubChem SID: 24877889; 162080000
• PubChem CID: 7457723

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.7527015
• LogD (pH = 7.4): -3.385317
• Log P: 0.12645876
• Molar Refractivity: 19.5413 cm^3
• Polarizability: 7.63838 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.5113866
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 66-71°C; 72-76 °C(lit.); 72-76°C
• Optical Rotation: [α]20/D -42°, c = 1 in chloroform

Safety Information

• Storage Warning: Corrosive/Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: CF3CH(OH)CO2H

DETAILS

Sigma Aldrich - 532509

Packaging
1 g in glass bottle