2,3,5-trifluoropyridine-4-carboxylic acid

• ChemBase ID: 11783
• Molecular Formular: C6H2F3NO2
• Molecular Mass: 177.0807896
• Monoisotopic Mass: 177.00376297
• SMILES: C(=O)(c1c(cnc(c1F)F)F)O
• Canonical SMILES: Fc1ncc(c(c1F)C(=O)O)F
• InChI: InChI=1S/C6H2F3NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)
• InChIKey: UKLNELOJJKZMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trifluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3,5-trifluoropyridine-4-carboxylic acid
• Synonyms: 2,3,5-Trifluoroisonicotinic acid; 2,3,5-Trifluoropyridine-4-carboxylic acid; 2,3,5-Trifluoroisonicotinic acid; 2,3,5-Trifluoropyridine-4-carboxylic acid; 2,3,5-三氟异烟酸; 2,3,5-三氟吡啶-4-羧酸

Database IDs

• CAS Number: 675602-91-2
• MDL Number: MFCD03840205
• PubChem SID: 160975090; 24884488
• PubChem CID: 2782836

CALCULATED PROPERTIES

• Acid pKa: 5.141662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7193315
• LogD (pH = 7.4): -1.0028735
• Log P: 1.2351928
• Molar Refractivity: 32.8212 cm^3
• Polarizability: 11.472553 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111 °C; 108-110°C; 108-112°C; 110-112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2F3NO2

DETAILS

Sigma Aldrich - 660647

Packaging
1 g in glass bottle
250 mg in glass bottle