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

• ChemBase ID: 65963
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(C(F)(F)F)cc(ncc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-2-12-5(6(13)14)1-3(4)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: ZUECDOBROYTMSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18256834
• PubChem SID: 162031702
• PubChem CID: 11195473

CALCULATED PROPERTIES

• Acid pKa: 3.7758567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40531257
• LogD (pH = 7.4): -1.0540159
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.339612 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%