6-chloro-5-fluoropyridine-3-carboxylic acid

• ChemBase ID: 93847
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: n1c(c(cc(c1)C(=O)O)F)Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-5-4(8)1-3(2-9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: YICIHICLGVXCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-fluoropyridine-3-carboxylic acid
• Synonyms: 6-Chloro-5-fluoropyridine-3-carboxylic acid; 3-Carboxy-6-chloro-5-fluoropyridine; 6-Chloro-5-fluoronicotinic acid

Database IDs

• CAS Number: 38186-86-6
• MDL Number: MFCD11226507
• PubChem SID: 162080508
• PubChem CID: 11513841

CALCULATED PROPERTIES

• Acid pKa: 3.7000825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41864783
• LogD (pH = 7.4): -1.9253604
• Log P: 1.3800801
• Molar Refractivity: 37.2398 cm^3
• Polarizability: 13.683162 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%