3,5-bis(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 9512
• Molecular Formular: C5H2F6N2
• Molecular Mass: 204.0731992
• Monoisotopic Mass: 204.01221739
• SMILES: c1c(n[nH]c1C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
• InChIKey: NGDDUAYSWPUSLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-bis(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)-1H-pyrazole
• Synonyms: 3,5-Bis(trifluoromethyl)pyrazole; 3,5-Bis(trifluoromethyl)-1H-pyrazole 97%; 3,5-bis(trifluoromethyl)-1H-pyrazole; 3,5-Bis(trifluoromethyl)pyrazole; 3,5-双(三氟甲基)吡唑

Database IDs

• CAS Number: 14704-41-7
• MDL Number: MFCD00153672
• PubChem SID: 24864141; 160972819
• PubChem CID: 518991

CALCULATED PROPERTIES

• Acid pKa: 8.86627
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3387954
• LogD (pH = 7.4): 2.3247461
• Log P: 2.3389783
• Molar Refractivity: 31.1983 cm^3
• Polarizability: 10.580374 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C; 83-85 °C(lit.)

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%; 97%; 99%
• Empirical Formula (Hill Notation): C5H2F6N2

DETAILS

Sigma Aldrich - 390399

Packaging
1 g in glass bottle