2-[5-(trifluoromethyl)pyridin-2-yl]acetic acid

• ChemBase ID: 44834
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(ccc(cn1)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)5-1-2-6(12-4-5)3-7(13)14/h1-2,4H,3H2,(H,13,14)
• InChIKey: SWGQZRJBHQWQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyridin-2-yl]acetic acid
• IUPAC Traditional name: [5-(trifluoromethyl)pyridin-2-yl]acetic acid
• Synonyms: 5-(Trifluoromethyl)pyridine-2-acetic acid

Database IDs

• CAS Number: 785762-99-4
• MDL Number: MFCD09924927
• PubChem SID: 162049597
• PubChem CID: 21201304

CALCULATED PROPERTIES

• Acid pKa: 2.8090017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5034232
• LogD (pH = 7.4): -1.7627915
• Log P: 0.96848744
• Molar Refractivity: 40.8104 cm^3
• Polarizability: 15.068945 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%