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27006-76-4 molecular structure
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5-chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 39973
Molecular Formular: C6H7ClN2O
Molecular Mass: 158.58558
Monoisotopic Mass: 158.02469053
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C)Cl)C=O
Canonical SMILES:
O=Cc1c(C)nn(c1Cl)C
InChI:
InChI=1S/C6H7ClN2O/c1-4-5(3-10)6(7)9(2)8-4/h3H,1-2H3
InChIKey:
SZRSMNYUEXXEBL-UHFFFAOYSA-N

Cite this record

CBID:39973 http://www.chembase.cn/molecule-39973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
5-chloro-1,3-dimethylpyrazole-4-carbaldehyde
Synonyms
5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde
5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde
5-氯-1,3-二甲基-1H-吡唑-4-甲醛
CAS Number
27006-76-4
MDL Number
MFCD00052538
PubChem SID
161003280
PubChem CID
2777397

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.56393963  LogD (pH = 7.4) 0.56403255 
Log P 0.56403375  Molar Refractivity 50.9428 cm3
Polarizability 14.560765 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77 - 79 °C expand Show data source
77 - 79°C expand Show data source
77-79°C expand Show data source
Hydrophobicity(logP)
1.263 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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