6-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 53419
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(C(F)(F)F)cc(C(=O)O)cnc1Cl
• Canonical SMILES: OC(=O)c1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-4(7(9,10)11)1-3(2-12-5)6(13)14/h1-2H,(H,13,14)
• InChIKey: RAJGXNMAMRWLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid; 5-Carboxy-2-chloro-3-(trifluoromethyl)pyridine; 6-Chloro-5-(trifluoromethyl)nicotinic acid; 6-Chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 1110782-41-6
• MDL Number: MFCD11848376
• PubChem SID: 162058182
• PubChem CID: 51000262

CALCULATED PROPERTIES

• Acid pKa: 3.7187474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33451635
• LogD (pH = 7.4): -1.1826031
• Log P: 2.1152267
• Molar Refractivity: 42.9971 cm^3
• Polarizability: 15.375105 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%