2-(tetrafluoropyridin-4-yl)acetic acid

• ChemBase ID: 297211
• Molecular Formular: C7H3F4NO2
• Molecular Mass: 209.0978328
• Monoisotopic Mass: 209.00999122
• SMILES: C(c1c(c(nc(c1F)F)F)F)C(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)c(F)nc(c1F)F
• InChI: InChI=1S/C7H3F4NO2/c8-4-2(1-3(13)14)5(9)7(11)12-6(4)10/h1H2,(H,13,14)
• InChIKey: SOHLFVREHOCIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetrafluoropyridin-4-yl)acetic acid
• IUPAC Traditional name: (tetrafluoropyridin-4-yl)acetic acid
• Synonyms: 2,3,5,6-Tetrafluoropyridine-4-acetic acid; (2,3,5,6-tetrafluoro-4-pyridinyl)acetic acid; 2,3,5,6-四氟吡啶-4-羧酸

Database IDs

• CAS Number: 65697-73-6
• MDL Number: MFCD02944320
• PubChem SID: 180682742
• PubChem CID: 1237119

CALCULATED PROPERTIES

• Acid pKa: 2.2427454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3195931
• LogD (pH = 7.4): -1.7673657
• Log P: 1.7519908
• Molar Refractivity: 38.1037 cm^3
• Polarizability: 13.213153 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%