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

• ChemBase ID: 50980
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: c1(c(C(F)(F)F)ccnc1OC)C(=O)O
• Canonical SMILES: COc1nccc(c1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-6-5(7(13)14)4(2-3-12-6)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: IVGQUVMWYGVJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-4-(trifluoromethyl)pyridine-3-carboxylic acid; 3-Carboxy-2-methoxy-4-(trifluoromethyl)pyridine; 2-Methoxy-4-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1221792-53-5
• MDL Number: MFCD14584806
• PubChem SID: 162055743
• PubChem CID: 50853166

CALCULATED PROPERTIES

• Acid pKa: 4.3176723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51833314
• LogD (pH = 7.4): -1.2233282
• Log P: 1.7277911
• Molar Refractivity: 43.9077 cm^3
• Polarizability: 15.8488 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 119 °C; 118-119°C

Safety Information

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

Product Information

• Purity: >95%; 95+%