1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 9669
• Molecular Formular: C11H5Cl2F3N2O
• Molecular Mass: 309.0714096
• Monoisotopic Mass: 307.97310281
• SMILES: c1(c(n(nc1)c1ccc(cc1)Cl)C(F)(F)F)C(=O)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C11H5Cl2F3N2O/c12-6-1-3-7(4-2-6)18-9(11(14,15)16)8(5-17-18)10(13)19/h1-5H
• InChIKey: NEJFCXJQJOAJMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
• Synonyms: 2-(4-Chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl chloride; 2-(4-Chlorophenyl)-3-(trifluoromethyl)-2H-pyrazole-4-carbonyl chloride; 1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 175137-19-6
• MDL Number: MFCD00068143
• PubChem SID: 160972976
• PubChem CID: 2736645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6518695
• LogD (pH = 7.4): 3.6518712
• Log P: 3.6518712
• Molar Refractivity: 66.1904 cm^3
• Polarizability: 24.38668 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-53°C
• Boiling Point: 120°C/0.3mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon
• TSCA Listed: false