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

• ChemBase ID: 43426
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(cnc(c(c1)Cl)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: HXRMCZBDTDCCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80194-18-9; 80194-68-9
• MDL Number: MFCD00277482
• PubChem SID: 162048189
• PubChem CID: 2821908

CALCULATED PROPERTIES

• Acid pKa: 3.4142451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05965022
• LogD (pH = 7.4): -1.1532693
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.34255 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C; 141-143°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; >97%; 95+%; 97%; 98%