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21487-45-6 molecular structure
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1,3-diphenyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 24620
Molecular Formular: C16H12N2O
Molecular Mass: 248.27928
Monoisotopic Mass: 248.09496301
SMILES and InChIs

SMILES:
n1n(cc(c1c1ccccc1)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cn(nc1c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H12N2O/c19-12-14-11-18(15-9-5-2-6-10-15)17-16(14)13-7-3-1-4-8-13/h1-12H
InChIKey:
LZGBMIZREYTWRI-UHFFFAOYSA-N

Cite this record

CBID:24620 http://www.chembase.cn/molecule-24620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diphenyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1,3-diphenylpyrazole-4-carbaldehyde
Synonyms
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde
1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
1,3-二苯-1H-吡唑-4-甲醛
CAS Number
21487-45-6
MDL Number
MFCD00525714
PubChem SID
160987927
PubChem CID
555820

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8046312  LogD (pH = 7.4) 3.8046422 
Log P 3.8046424  Molar Refractivity 75.7679 cm3
Polarizability 30.35746 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
142-146 °C expand Show data source
145 - 147°C expand Show data source
Hydrophobicity(logP)
4.291 expand Show data source
Storage Warning
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
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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C16H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686182 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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