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

• ChemBase ID: 50973
• Molecular Formular: C8H5ClF3NO3
• Molecular Mass: 255.5784096
• Monoisotopic Mass: 254.99100537
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)OC)C(=O)O
• Canonical SMILES: COc1ncc(c(c1Cl)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO3/c1-16-6-5(9)4(7(14)15)3(2-13-6)8(10,11)12/h2H,1H3,(H,14,15)
• InChIKey: OSUAAIABKQEPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 3-chloro-2-methoxy-5-(trifluoromethyl)isonicotinic acid; 3-Chloro-2-methoxy-5-(trifluoromethyl)-isonicotinic acid; 3-Chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid; 4-Carboxy-3-chloro-2-methoxy-5-(trifluoromethyl)pyridine; 3-Chloro-2-methoxy-5-(trifluoromethyl)isonicontinic acid

Database IDs

• MDL Number: MFCD14584799
• PubChem SID: 162055736
• PubChem CID: 50853155

CALCULATED PROPERTIES

• Acid pKa: 3.3409395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18788959
• LogD (pH = 7.4): -1.0852691
• Log P: 2.3318357
• Molar Refractivity: 48.7125 cm^3
• Polarizability: 17.912203 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 144 °C; 143-144°C

Safety Information

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

Product Information

• Purity: >95%