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54605-72-0 molecular structure
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1-phenyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 16984
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
n1(ncc(c1)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cnn(c1)c1ccccc1
InChI:
InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKey:
PHVRLPFVPVKYOI-UHFFFAOYSA-N

Cite this record

CBID:16984 http://www.chembase.cn/molecule-16984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-phenylpyrazole-4-carbaldehyde
Synonyms
1-Phenyl-1H-pyrazole-4-carboxaldehyde
1-Phenyl-1H-pyrazole-4-carbaldehyde
1-Phenyl-1H-pyrazole-4-carbaldehyde
1-Phenyl-1H-pyrazole-4-carboxaldehyde 98%
CAS Number
54605-72-0
MDL Number
MFCD02179568
PubChem SID
160980291
PubChem CID
952089

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7715579  LogD (pH = 7.4) 1.7715665 
Log P 1.7715666  Molar Refractivity 51.0037 cm3
Polarizability 19.30857 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
218 - 225°C expand Show data source
84-88 °C expand Show data source
85-88°C expand Show data source
Hydrophobicity(logP)
2.193 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
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
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H8N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732451 external link
Packaging
250 mg in glass bottle
Sigma Aldrich - CBR01104 external link
Analysis Note
may contain up to 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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