4-chloro-5-fluoropyridine-2-carboxylic acid

• ChemBase ID: 814997
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: OC(=O)c1cc(c(cn1)F)Cl
• Canonical SMILES: OC(=O)c1ncc(c(c1)Cl)F
• InChI: InChI=1S/C6H3ClFNO2/c7-3-1-5(6(10)11)9-2-4(3)8/h1-2H,(H,10,11)
• InChIKey: YSOAEDBOBCTWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-fluoropyridine-2-carboxylic acid
• Synonyms: 4-chloro-5-fluoropicolinic acid

Database IDs

• CAS Number: 1060802-35-8

CALCULATED PROPERTIES

• Polarizability: 13.633597 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.6685264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29424056
• LogD (pH = 7.4): -1.776339
• Log P: 1.5457532
• Molar Refractivity: 35.8065 cm^3

PROPERTIES

Product Information

• Purity: 98%