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852227-92-0 molecular structure
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3-(1H-pyrazol-1-yl)benzaldehyde

ChemBase ID: 15673
Molecular Formular: C10H8N2O
Molecular Mass: 172.18332
Monoisotopic Mass: 172.06366289
SMILES and InChIs

SMILES:
n1(nccc1)c1cc(C=O)ccc1
Canonical SMILES:
O=Cc1cccc(c1)n1cccn1
InChI:
InChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
InChIKey:
NKFXXJOWQSOGOF-UHFFFAOYSA-N

Cite this record

CBID:15673 http://www.chembase.cn/molecule-15673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-pyrazol-1-yl)benzaldehyde
IUPAC Traditional name
3-(pyrazol-1-yl)benzaldehyde
Synonyms
3-(1H-Pyrazol-1-yl)benzenecarbaldehyde
3-(1H-Pyrazol-1-yl)benzaldehyde
CAS Number
852227-92-0
MDL Number
MFCD06740321
PubChem SID
160978980
PubChem CID
7172309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7715095  LogD (pH = 7.4) 1.7715659 
Log P 1.7715666  Molar Refractivity 51.0037 cm3
Polarizability 19.303164 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
38-39°C expand Show data source
79 - 81 °C expand Show data source
Hydrophobicity(logP)
1.907 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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