5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 39608
• Molecular Formular: C12H8ClF3N2O3
• Molecular Mass: 320.6517296
• Monoisotopic Mass: 320.01755447
• SMILES: c1(c(c(n(n1)C)Oc1cc(Cl)ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: Clc1cccc(c1)Oc1n(C)nc(c1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O3/c1-18-10(21-7-4-2-3-6(13)5-7)8(11(19)20)9(17-18)12(14,15)16/h2-5H,1H3,(H,19,20)
• InChIKey: CTNOWZKNZZFOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid; 3-{[4-Carboxy-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}chlorobenzene; 5-(3-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%

Database IDs

• MDL Number: MFCD00243689
• PubChem SID: 161002915
• PubChem CID: 2773825

CALCULATED PROPERTIES

• Acid pKa: 3.995094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.001803
• LogD (pH = 7.4): 0.3541246
• Log P: 3.5160105
• Molar Refractivity: 78.1182 cm^3
• Polarizability: 24.939903 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 178 °C; 177-178°C

Safety Information

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

Product Information

• Purity: >95%