ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 7440
• Molecular Formular: C13H10ClF3N2O2
• Molecular Mass: 318.6789096
• Monoisotopic Mass: 318.03828991
• SMILES: c1nn(c(c1C(=O)OCC)C(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn(c1C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10ClF3N2O2/c1-2-21-12(20)10-7-18-19(11(10)13(15,16)17)9-5-3-8(14)4-6-9/h3-7H,2H2,1H3
• InChIKey: AXOBLWLBBFCXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate; Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate 97%; Ethyl 2-(4-chlorophenyl)-3-(trifluoromethyl)-pyrazole-4-carboxylate

Database IDs

• CAS Number: 112055-36-4
• MDL Number: MFCD00052074
• PubChem SID: 160970747
• PubChem CID: 2737163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8212423
• LogD (pH = 7.4): 3.8212435
• Log P: 3.8212435
• Molar Refractivity: 71.8496 cm^3
• Polarizability: 26.78409 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C
• Boiling Point: 126-128°C/0.02mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 90%