trifluorobut-2-ynoic acid

• ChemBase ID: 802766
• Molecular Formular: C4HF3O2
• Molecular Mass: 138.0447496
• Monoisotopic Mass: 137.99286393
• SMILES: C(=O)(C#CC(F)(F)F)O
• Canonical SMILES: OC(=O)C#CC(F)(F)F
• InChI: InChI=1S/C4HF3O2/c5-4(6,7)2-1-3(8)9/h(H,8,9)
• InChIKey: XYGSSOQVQKSCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluorobut-2-ynoic acid
• IUPAC Traditional name: trifluorobut-2-ynoic acid
• Synonyms: 4,4,4-TRIFLUOROBUT-2-YNOIC ACID

Database IDs

• CAS Number: 120801-99-2

CALCULATED PROPERTIES

• Acid pKa: 1.5880336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9960978
• LogD (pH = 7.4): -2.144381
• Log P: 1.3828269
• Molar Refractivity: 22.2173 cm^3
• Polarizability: 7.5658526 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%