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

• ChemBase ID: 29925
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(cc(C(F)(F)F)cnc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cnc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5-4(6(13)14)1-3(2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: RMSKYTKOFDQVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 505084-59-3
• MDL Number: MFCD08741353
• PubChem SID: 160993232
• PubChem CID: 12140227

CALCULATED PROPERTIES

• Acid pKa: 3.5925038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2126131
• LogD (pH = 7.4): -1.2304231
• Log P: 2.1152267
• Molar Refractivity: 42.9971 cm^3
• Polarizability: 15.375685 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178 °C; 173-178°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Store under Argon
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H3ClF3NO2

DETAILS

Sigma Aldrich - 734926

Packaging
500 mg in glass bottle