2-chloro-4-fluoropyridine-3-carboxylic acid

• ChemBase ID: 815441
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: OC(=O)c1c(ccnc1Cl)F
• Canonical SMILES: OC(=O)c1c(F)ccnc1Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-4(6(10)11)3(8)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: GXDFQGOVWALHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-4-fluoropyridine-3-carboxylic acid
• Synonyms: 2-chloro-4-fluoronicotinic acid

Database IDs

• CAS Number: 929022-76-4

CALCULATED PROPERTIES

• Acid pKa: 4.4044514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25256172
• LogD (pH = 7.4): -1.5045186
• Log P: 1.3800801
• Molar Refractivity: 37.2398 cm^3
• Polarizability: 13.675465 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%