3-methyl-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 11757
• Molecular Formular: C5H5F3N2
• Molecular Mass: 150.1018096
• Monoisotopic Mass: 150.04048283
• SMILES: c1([nH]nc(c1)C)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C)(F)F
• InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
• InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethyl)-1H-pyrazole; 5-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-methyl-5-(trifluoromethyl)-1H-pyrazole; 3-methyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 3-Methyl-5-(trifluoromethyl)-1H-pyrazole; 3-Methyl-5-(trifluoromethyl)pyrazole; 3-Methyl-5-(trifluoromethyl)pyrazole; 5-methyl-3-(trifluoromethyl)-1H-pyrazole; 3-甲基-5-(三氟甲基)吡唑

Database IDs

• CAS Number: 10010-93-2
• MDL Number: MFCD00156058; MFCD00829309
• PubChem SID: 160975064; 24866556
• PubChem CID: 139077

CALCULATED PROPERTIES

• Acid pKa: 13.421491
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7406847
• LogD (pH = 7.4): 1.7406895
• Log P: 1.74069
• Molar Refractivity: 30.4968 cm^3
• Polarizability: 10.341842 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.); 89 - 91 °C; 89-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 98%; 99%
• Empirical Formula (Hill Notation): C5H5F3N2

DETAILS

Sigma Aldrich - 424153

Application
Used in the preparation of pyrazole-containing ferrocenyl ligands for asymmetric catalysis.1
Packaging
5 g in glass bottle