4-bromo-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 28337
• Molecular Formular: C4H2BrF3N2
• Molecular Mass: 214.9712896
• Monoisotopic Mass: 213.93534473
• SMILES: c1(C(F)(F)F)c(c[nH]n1)Br
• Canonical SMILES: FC(c1n[nH]cc1Br)(F)F
• InChI: InChI=1S/C4H2BrF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
• InChIKey: JTHNMRUVJDWVMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)-1H-pyrazole
• Synonyms: 4-Bromo-3-(trifluoromethyl)-1H-pyrazole; 4-Bromo-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 19968-17-3
• MDL Number: MFCD04969230
• PubChem SID: 160991644
• PubChem CID: 7147398

CALCULATED PROPERTIES

• Molar Refractivity: 32.9699 cm^3
• Polarizability: 11.961022 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.629324
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3098776
• LogD (pH = 7.4): 2.309627
• Log P: 2.3098812

PROPERTIES

Physical Property

• Melting Point: 105-107°C; 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 97%; 98%