2,3-difluoropyridine-4-carboxylic acid

• ChemBase ID: 54693
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(c(c(ccn1)C(=O)O)F)F
• Canonical SMILES: OC(=O)c1ccnc(c1F)F
• InChI: InChI=1S/C6H3F2NO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: FFGHMEKFPCGYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3-difluoropyridine-4-carboxylic acid
• Synonyms: 2,3-Difluoroisonicotinic acid; 2,3-Difluoropyridine-4-carboxylic acid; 2,3-Difluoropyridine-4-carboxylic acid; 2,3-Difluoropyridine-4-carboxylic acid; 4-Carboxy-2,3-difluoropyridine; 2,3-Difluoroisonicotinic acid

Database IDs

• CAS Number: 851386-31-7
• MDL Number: MFCD09031174
• PubChem SID: 162059456
• PubChem CID: 11240637

CALCULATED PROPERTIES

• Acid pKa: 4.3529377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.082675524
• LogD (pH = 7.4): -1.8313371
• Log P: 1.0924908
• Molar Refractivity: 32.6048 cm^3
• Polarizability: 11.505333 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 97%