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62737-71-7 molecular structure
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2-[1-(furan-2-yl)ethylidene]propanedinitrile

ChemBase ID: 42412
Molecular Formular: C9H6N2O
Molecular Mass: 158.15674
Monoisotopic Mass: 158.04801282
SMILES and InChIs

SMILES:
o1c(ccc1)C(=C(C#N)C#N)C
Canonical SMILES:
N#CC(=C(c1ccco1)C)C#N
InChI:
InChI=1S/C9H6N2O/c1-7(8(5-10)6-11)9-3-2-4-12-9/h2-4H,1H3
InChIKey:
XTCKEDGNRUKLQY-UHFFFAOYSA-N

Cite this record

CBID:42412 http://www.chembase.cn/molecule-42412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(furan-2-yl)ethylidene]propanedinitrile
IUPAC Traditional name
2-[1-(furan-2-yl)ethylidene]propanedinitrile
Synonyms
2-[1-(2-Furyl)ethylidene]malononitrile
CAS Number
62737-71-7
MDL Number
MFCD01570319
PubChem SID
162047175
PubChem CID
594082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594082 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5322016  LogD (pH = 7.4) 1.5322016 
Log P 1.5322016  Molar Refractivity 43.7657 cm3
Polarizability 15.928838 Å3 Polar Surface Area 60.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86 - 89 °C expand Show data source
86-89°C expand Show data source
Storage Warning
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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