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

• ChemBase ID: 67563
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(cc(c(cn1)C(F)(F)F)C(=O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-1-3(6(13)14)4(2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: OIODRBHIESSYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2-Chloro-5-(trifluoromethyl)-pyridine-4-carboxylic acid; 2-Chloro-5-(trifluoromethyl)pyridine-4-carboxylic acid; 4-Carboxy-2-chloro-5-(trifluoromethyl)pyridine; 2-Chloro-5-(trifluoromethyl)isonicotinic acid 97%; 2-Chloro-5-(trifluoromethyl)pyridine-4-carboxylic acid; 2-chloro-5-(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 505084-58-2
• MDL Number: MFCD01862019
• PubChem SID: 162033298
• PubChem CID: 11264608

CALCULATED PROPERTIES

• Acid pKa: 3.46112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.086202614
• LogD (pH = 7.4): -1.271411
• Log P: 2.1152267
• Molar Refractivity: 42.9971 cm^3
• Polarizability: 15.361987 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-186(dec.)°C

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%