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

• ChemBase ID: 45020
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(cc(c(cn1)F)C(=O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H3ClFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,(H,10,11)
• InChIKey: MEDPACAROROBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-fluoropyridine-4-carboxylic acid
• Synonyms: 2-Chloro-5-fluoropyridine-4-carboxylic acid; 2-Chloro-5-fluoroisonicotinic acid

Database IDs

• CAS Number: 884494-74-0
• MDL Number: MFCD04972381
• PubChem SID: 162049783
• PubChem CID: 44558105

CALCULATED PROPERTIES

• Acid pKa: 4.3695455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2203291
• LogD (pH = 7.4): -1.5312108
• Log P: 1.3800801
• Molar Refractivity: 37.2398 cm^3
• Polarizability: 13.655467 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%