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15803-02-8 molecular structure
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4-bromo-1-methyl-1H-pyrazole

ChemBase ID: 33678
Molecular Formular: C4H5BrN2
Molecular Mass: 160.9999
Monoisotopic Mass: 159.96361017
SMILES and InChIs

SMILES:
n1n(cc(c1)Br)C
Canonical SMILES:
Cn1cc(cn1)Br
InChI:
InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
InChIKey:
IXJSDKIJPVSPKF-UHFFFAOYSA-N

Cite this record

CBID:33678 http://www.chembase.cn/molecule-33678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-methyl-1H-pyrazole
IUPAC Traditional name
4-bromo-1-methylpyrazole
Synonyms
4-Bromo-1-methyl-1H-pyrazole
1-Methyl-4-bromopyrazole
4-Bromo-1-methyl-1H-pyrazole
4-Bromo-1-methyl-1H-pyrazole 97%
1-甲基-4-溴吡唑
4-溴-1-甲基-1H-吡唑
CAS Number
15803-02-8
MDL Number
MFCD02179565
PubChem SID
160996985
PubChem CID
167433

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1698333  LogD (pH = 7.4) 1.1698582 
Log P 1.1698585  Molar Refractivity 42.5842 cm3
Polarizability 11.873081 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
185-188 °C/760 mmHg expand Show data source
185-188°C expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93.3°C expand Show data source
Density
1.558 expand Show data source
1.558 g/mL at 25 °C expand Show data source
Refractive Index
1.5310 expand Show data source
n20/D 1.531 expand Show data source
Hydrophobicity(logP)
1.213 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Corrosive/Light Sensitive 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
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C4H5BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696455 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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