3,4,5-tribromo-1H-pyrazole

• ChemBase ID: 78998
• Molecular Formular: C3HBr3N2
• Molecular Mass: 304.76544
• Monoisotopic Mass: 301.76898404
• SMILES: n1c(c(c([nH]1)Br)Br)Br
• Canonical SMILES: Brc1[nH]nc(c1Br)Br
• InChI: InChI=1S/C3HBr3N2/c4-1-2(5)7-8-3(1)6/h(H,7,8)
• InChIKey: TXQKCKQJBGFUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tribromo-1H-pyrazole
• IUPAC Traditional name: 3,4,5-tribromo-1H-pyrazole
• Synonyms: 3,4,5-Tribromo-1H-pyrazole; 3,4,5-Tribromo-1H-pyrazole; 3,4,5-Tribromopyrazole; 3,4,5-三溴-1-吡唑

Database IDs

• CAS Number: 17635-44-8
• MDL Number: MFCD00040248
• Beilstein Number: 113501
• PubChem SID: 162043761
• PubChem CID: 627674

CALCULATED PROPERTIES

• Acid pKa: 8.471816
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.489113
• LogD (pH = 7.4): 2.455131
• Log P: 2.4895651
• Molar Refractivity: 43.238 cm^3
• Polarizability: 16.761278 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 177-180°C; 184-188°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%