ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 71051
• Molecular Formular: C7H6ClF3N2O2
• Molecular Mass: 242.5829496
• Monoisotopic Mass: 242.00698978
• SMILES: c1(c(c(n[nH]1)C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2O2/c1-2-15-6(14)4-3(8)5(13-12-4)7(9,10)11/h2H2,1H3,(H,12,13)
• InChIKey: ZZAXJKKEFLFPKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-chloro-5-(trifluoromethyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD22373662
• PubChem SID: 162036757
• PubChem CID: 57840640

CALCULATED PROPERTIES

• Acid pKa: 7.2603593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2181675
• LogD (pH = 7.4): 1.8634237
• Log P: 2.2254593
• Molar Refractivity: 46.8033 cm^3
• Polarizability: 17.023148 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117 °C; 115-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%