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2075-45-8 molecular structure
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4-bromo-1H-pyrazole

ChemBase ID: 24885
Molecular Formular: C3H3BrN2
Molecular Mass: 146.97332
Monoisotopic Mass: 145.94796011
SMILES and InChIs

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

Cite this record

CBID:24885 http://www.chembase.cn/molecule-24885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
2075-45-8
2074-45-8
MDL Number
MFCD00075602
PubChem SID
160988192
24863341
PubChem CID
16375

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.545608  H Acceptors
H Donor LogD (pH = 5.5) 1.0461475 
LogD (pH = 7.4) 1.0461789  Log P 1.0461824 
Molar Refractivity 27.3682 cm3 Polarizability 10.166458 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-96 °C(lit.) expand Show data source
93-96°C expand Show data source
Boiling Point
250-260 °C(lit.) expand Show data source
250-260°C expand Show data source
Hydrophobicity(logP)
1.328 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
RTECS
UQ6200000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C3H3BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 374822 external link
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 external link
A mono substituted pyrozole. Inhibitor of human liver alcohol dehydrogenase. Used in mutagenicity study with the L-arabinose resistance test of Salmonella typhimurium.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, t.: Acta Chem. Scand., 23, 892 (1947)
  • • Alejandre-Duran, E. et al.: Env. Mutagen., 8, 611 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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