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

• ChemBase ID: 7589
• Molecular Formular: C11H6ClF3N2O
• Molecular Mass: 274.6263496
• Monoisotopic Mass: 274.01207516
• SMILES: c1cccc(c1)n1c(c(cn1)C(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H6ClF3N2O/c12-10(18)8-6-16-17(9(8)11(13,14)15)7-4-2-1-3-5-7/h1-6H
• InChIKey: FSZPLNSWCMTQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175137-14-1
• MDL Number: MFCD00068139
• PubChem SID: 160970896
• PubChem CID: 2776445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0478249
• LogD (pH = 7.4): 3.0478265
• Log P: 3.0478265
• Molar Refractivity: 61.3856 cm^3
• Polarizability: 22.407259 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41°C
• Boiling Point: 110°C/0.2mm

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• TSCA Listed: false

Product Information

• Purity: 97%