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127406-08-0 molecular structure
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4-(pyrazin-2-yl)benzaldehyde

ChemBase ID: 41997
Molecular Formular: C11H8N2O
Molecular Mass: 184.19402
Monoisotopic Mass: 184.06366289
SMILES and InChIs

SMILES:
n1c(c2ccc(C=O)cc2)cncc1
Canonical SMILES:
O=Cc1ccc(cc1)c1nccnc1
InChI:
InChI=1S/C11H8N2O/c14-8-9-1-3-10(4-2-9)11-7-12-5-6-13-11/h1-8H
InChIKey:
QEJFDPPZUXABRM-UHFFFAOYSA-N

Cite this record

CBID:41997 http://www.chembase.cn/molecule-41997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyrazin-2-yl)benzaldehyde
IUPAC Traditional name
4-(pyrazin-2-yl)benzaldehyde
Synonyms
4-(2-Pyrazinyl)benzenecarbaldehyde
4-(Pyrazin-2-yl)benzenecarboxaldehyde
4-(Pyrazin-2-yl)benzaldehyde
CAS Number
127406-08-0
MDL Number
MFCD02684109
PubChem SID
162046760
PubChem CID
3853519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3853519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.283474  LogD (pH = 7.4) 1.283479 
Log P 1.283479  Molar Refractivity 53.0924 cm3
Polarizability 21.4081 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84 - 87 °C expand Show data source
84-87°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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