1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 97240
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: N1=C(CC(=O)N1c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(C1=NN(C(=O)C1)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: GLGRRRKQSFURGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
• Synonyms: 2,4-Dihydro-2-phenyl-5-trifluoromethyl-3H-pyrazol-3-one; 1-Phenyl-3-trifluoromethyl-2-pyrazolin-5-one; 1-Phenyl-3-(trifluoromethyl)-2-pyrazolin-5-one 97%; 1-苯基-3-三氟甲基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 321-07-3
• MDL Number: MFCD00051655
• Beilstein Number: 655085
• PubChem SID: 162083851
• PubChem CID: 668302

CALCULATED PROPERTIES

• Acid pKa: 6.86196
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6405678
• LogD (pH = 7.4): 2.011478
• Log P: 2.6590292
• Molar Refractivity: 50.5027 cm^3
• Polarizability: 18.316738 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-195°C; 195-196°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%