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27258-33-9 molecular structure
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1-methyl-1H-pyrazole-5-carbaldehyde

ChemBase ID: 25821
Molecular Formular: C5H6N2O
Molecular Mass: 110.11394
Monoisotopic Mass: 110.04801282
SMILES and InChIs

SMILES:
n1(c(ccn1)C=O)C
Canonical SMILES:
Cn1nccc1C=O
InChI:
InChI=1S/C5H6N2O/c1-7-5(4-8)2-3-6-7/h2-4H,1H3
InChIKey:
RAJRANFZSWDUJZ-UHFFFAOYSA-N

Cite this record

CBID:25821 http://www.chembase.cn/molecule-25821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazole-5-carbaldehyde
IUPAC Traditional name
2-methylpyrazole-3-carbaldehyde
Synonyms
1-Methylpyrazole-5-carbaldehyde
2-Methyl-2H-pyrazole-3-carbaldehyde
1-Methyl-1H-pyrazole-5-carboxaldehyde
1-Methyl-1H-pyrazole-5-carbaldehyde
5-Formyl-1-methyl-1H-pyrazole
1-Methyl-1H-pyrazole-5-carboxaldehyde 97%
CAS Number
27258-33-9
MDL Number
MFCD03419801
PubChem SID
160989128
PubChem CID
7019414

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.033593837  LogD (pH = 7.4) 0.033609148 
Log P 0.03360934  Molar Refractivity 41.4229 cm3
Polarizability 10.825811 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)
Boiling Point
115°C/15mm expand Show data source
Flash Point
150.8 °F expand Show data source
66 °C expand Show data source
Density
1.118 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.521 expand Show data source
Hydrophobicity(logP)
0.253 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
H302-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 729000 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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