4-bromo-1H-pyrazole

• ChemBase ID: 24885
• Molecular Formular: C3H3BrN2
• Molecular Mass: 146.97332
• Monoisotopic Mass: 145.94796011
• SMILES: n1[nH]cc(c1)Br
• Canonical SMILES: Brc1c[nH]nc1
• InChI: InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: WVGCPEDBFHEHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrazole
• IUPAC Traditional name: 4-bromopyrazole
• Synonyms: 4-Bromopyrazole; NSC 522023; 4-Bromopyrazole; 4-BROMOPYRAZOLE; 4-Bromo-1H-pyrazole; 4-溴吡唑

Database IDs

• CAS Number: 2075-45-8; 2074-45-8
• MDL Number: MFCD00075602
• PubChem SID: 24863341; 160988192
• PubChem CID: 16375

CALCULATED PROPERTIES

• Acid pKa: 12.545608
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0461475
• LogD (pH = 7.4): 1.0461789
• Log P: 1.0461824
• Molar Refractivity: 27.3682 cm^3
• Polarizability: 10.166458 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96 °C(lit.); 93-96°C
• Boiling Point: 250-260 °C(lit.); 250-260°C
• Hydrophobicity(logP): 1.328

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• RTECS: UQ6200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 98%; 99%
• Empirical Formula (Hill Notation): C3H3BrN2

DETAILS

Sigma Aldrich - 374822

Application
用于合成 1,4′-二吡唑的原料。1
包装
1, 10 g in glass bottle

Toronto Research Chemicals - B686870

A mono substituted pyrozole. Inhibitor of human liver alcohol dehydrogenase. Used in mutagenicity study with the L-arabinose resistance test of Salmonella typhimurium.

REFERENCES

• Li, t.: Acta Chem. Scand., 23, 892 (1947)
• Alejandre-Duran, E. et al.: Env. Mutagen., 8, 611 (1986)