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

• ChemBase ID: 53880
• Molecular Formular: C5H4BrF3N2
• Molecular Mass: 228.9978696
• Monoisotopic Mass: 227.9509948
• SMILES: [nH]1c(c(c(n1)C(F)(F)F)Br)C
• Canonical SMILES: Brc1c(C)[nH]nc1C(F)(F)F
• InChI: InChI=1S/C5H4BrF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)
• InChIKey: PDSOUBXNWWZCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole; 4-bromo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-methyl-5-(trifluoromethyl)-2H-pyrazole; 4-bromo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
• Synonyms: 4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole; 4-Bromo-3-methyl-5-trifluoromethyl-1H-pyrazole; 4-溴-3-甲基-5-(三氟甲基)-1H-吡唑

Database IDs

• CAS Number: 60061-68-9
• MDL Number: MFCD00120266; MFCD08060951
• PubChem SID: 162058643
• PubChem CID: 2736430

CALCULATED PROPERTIES

• Acid pKa: 9.295581
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9752142
• LogD (pH = 7.4): 1.9700471
• Log P: 1.9754022
• Molar Refractivity: 37.8109 cm^3
• Polarizability: 13.604486 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95+%; 98%