3,5-difluoropyridine-2-carboxylic acid

• ChemBase ID: 28667
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(c(cc(cn1)F)F)C(=O)O
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)O
• InChI: InChI=1S/C6H3F2NO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: QKLXAJQKMIWFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5-difluoropyridine-2-carboxylic acid
• Synonyms: 3,5-Difluoropyridine-2-carboxylic acid; 3,5-Difluoropicolinic acid; 2-Carboxy-3,5-difluoropyridine; 3,5-Difluoropyridine-2-carboxylic acid; 3,5-Difluoropicolinic acid; 3,5-二氟吡啶-2-羧酸

Database IDs

• CAS Number: 745784-04-7
• EC Number: 000-000-0
• MDL Number: MFCD05664124
• PubChem SID: 160991974
• PubChem CID: 2783262

CALCULATED PROPERTIES

• Acid pKa: 4.0377164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38918352
• LogD (pH = 7.4): -2.052801
• Log P: 1.0844105
• Molar Refractivity: 31.2181 cm^3
• Polarizability: 11.512478 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C; 203-208 °C; ca 205°C dec.

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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; P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3F2NO2

DETAILS

Sigma Aldrich - 736082

Packaging
1 g in glass bottle