2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl chloride

• ChemBase ID: 94488
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: n1c(c(ccc1C(F)(F)F)C(=O)Cl)O
• Canonical SMILES: ClC(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-5(13)3-1-2-4(7(9,10)11)12-6(3)14/h1-2H,(H,12,14)
• InChIKey: QMUIXVQMFFDHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl chloride
• Synonyms: 2-Hydroxy-6-(trifluoromethyl)nicotinoyl chloride

Database IDs

• MDL Number: MFCD03094138
• PubChem SID: 162081142
• PubChem CID: 2775118

CALCULATED PROPERTIES

• Acid pKa: 9.301681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1510096
• LogD (pH = 7.4): 3.1457496
• Log P: 3.151077
• Molar Refractivity: 42.9119 cm^3
• Polarizability: 15.444513 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant