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

• ChemBase ID: 22430
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: O=C(O)[C@@](C(F)(F)F)(O)C
• 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)/t3-/m0/s1
• InChIKey: CTGJACFEVDCYMC-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• IUPAC Traditional name: (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoic acid
• Synonyms: (S)-3,3,3-Trifluoro-2-hydroxy-2-methylpropionic acid

Database IDs

• CAS Number: 24435-45-8
• MDL Number: MFCD07375449
• PubChem SID: 160985737
• PubChem CID: 7019028

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%