3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 50988
• Molecular Formular: C8H2ClF3N2O2
• Molecular Mass: 250.5618896
• Monoisotopic Mass: 249.97568965
• SMILES: c1(c(c(c(nc1)C(=O)O)Cl)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)c(ncc1C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H2ClF3N2O2/c9-5-3(1-13)4(8(10,11)12)2-14-6(5)7(15)16/h2H,(H,15,16)
• InChIKey: DXJBLSTYOAOYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-Chloro-4-cyano-5-(trifluoromethyl)-2-pyridinecarboxylic acid; 2-Carboxy-3-chloro-4-cyano-5-(trifluoromethyl)pyridine; 3-Chloro-4-cyano-5-(trifluoromethyl)picolinic acid; 3-Chloro-4-cyano-5-(trifluoromethyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14584813
• PubChem SID: 162055751
• PubChem CID: 50853172

CALCULATED PROPERTIES

• Acid pKa: 3.192625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14728309
• LogD (pH = 7.4): -1.3097465
• Log P: 2.136996
• Molar Refractivity: 47.2854 cm^3
• Polarizability: 17.226318 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 (dec) °C; 122°C(dec); 122(dec.)°C

Safety Information

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

Product Information

• Purity: >95%