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

• ChemBase ID: 40737
• Molecular Formular: C6H4ClF3N2O2
• Molecular Mass: 228.5563696
• Monoisotopic Mass: 227.99133972
• SMILES: c1(c(c(n(n1)C)Cl)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1c(Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)
• InChIKey: IKGVBNQPAJOSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
• Synonyms: 4-Carboxy-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid 97%; 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 128455-63-0
• MDL Number: MFCD00215443
• PubChem SID: 162045500
• PubChem CID: 2773806

CALCULATED PROPERTIES

• Acid pKa: 3.1817412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.653032
• LogD (pH = 7.4): -1.8071655
• Log P: 1.6414429
• Molar Refractivity: 52.6252 cm^3
• Polarizability: 15.000545 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

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

Product Information

• Purity: >95%; 97%