2,3,6-trifluoropyridine-4-carboxylic acid

• ChemBase ID: 11782
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: C(=O)(c1cc(nc(c1F)F)F)O
• Canonical SMILES: Fc1nc(F)c(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-2(6(11)12)4(8)5(9)10-3/h1H,(H,11,12)
• InChIKey: RXNORRUCMWSIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trifluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3,6-trifluoropyridine-4-carboxylic acid
• Synonyms: 2,3,6-Trifluoroisonicotinic acid; 2,3,6-Trifluoroisonicotinic acid; 2,3,6-Trifluoropyridine-4-carboxylic acid; 2,3,6-Trifluoropyridine-4-carboxylic acid; 2,3,6-三氟异烟酸; 2,3,6-三氟吡啶-4-羧酸

Database IDs

• CAS Number: 675602-92-3
• EC Number: 000-000-0
• MDL Number: MFCD03840204
• PubChem SID: 160975089; 24884487
• PubChem CID: 2782837

CALCULATED PROPERTIES

• Acid pKa: 4.3092327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41321683
• LogD (pH = 7.4): -1.3271288
• Log P: 1.6291234
• Molar Refractivity: 33.8359 cm^3
• Polarizability: 11.471375 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-121 °C; 118-121°C; 125-127°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; tech. 90%
• Empirical Formula (Hill Notation): C6H2F3NO2

DETAILS

Sigma Aldrich - 660639

Packaging
500 mg in glass bottle