3-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 143413
• Molecular Formular: C10H6BrF3N2
• Molecular Mass: 291.0672496
• Monoisotopic Mass: 289.96664486
• SMILES: c1cc(ccc1c1cc([nH]n1)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc(cc1)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C10H6BrF3N2/c11-7-3-1-6(2-4-7)8-5-9(16-15-8)10(12,13)14/h1-5H,(H,15,16)
• InChIKey: IJXYMIRDVATCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 3-(4-Bromophenyl)-5-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 219986-65-9
• MDL Number: MFCD01312148
• PubChem SID: 162237633
• PubChem CID: 727195

CALCULATED PROPERTIES

• Acid pKa: 12.098135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8770483
• LogD (pH = 7.4): 3.8770986
• Log P: 3.8771076
• Molar Refractivity: 57.9836 cm^3
• Polarizability: 22.121946 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-168 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6BrF3N2

DETAILS

Sigma Aldrich - 731900

Packaging
1, 5 g in glass bottle