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

• ChemBase ID: 8914
• Molecular Formular: C11H5ClF3N3O3
• Molecular Mass: 319.6239096
• Monoisotopic Mass: 318.99715338
• SMILES: c1cc(ccc1n1c(c(cn1)C(=O)Cl)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C11H5ClF3N3O3/c12-10(19)8-5-16-17(9(8)11(13,14)15)6-1-3-7(4-2-6)18(20)21/h1-5H
• InChIKey: PDHQPPLHVFKVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride
• Synonyms: 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride; 1-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 175137-36-7
• MDL Number: MFCD00173866
• PubChem SID: 160972221
• PubChem CID: 2775746

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9878092
• LogD (pH = 7.4): 2.9878106
• Log P: 2.9878106
• Molar Refractivity: 68.7103 cm^3
• Polarizability: 24.533377 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C

Safety Information

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