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34136-57-7 molecular structure
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3-ethylbenzonitrile

ChemBase ID: 86987
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
N#Cc1cccc(c1)CC
Canonical SMILES:
CCc1cccc(c1)C#N
InChI:
InChI=1S/C9H9N/c1-2-8-4-3-5-9(6-8)7-10/h3-6H,2H2,1H3
InChIKey:
WEDBHNMGFLTQNC-UHFFFAOYSA-N

Cite this record

CBID:86987 http://www.chembase.cn/molecule-86987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethylbenzonitrile
IUPAC Traditional name
3-ethylbenzonitrile
Synonyms
3-Ethylbenzonitrile
CAS Number
34136-57-7
MDL Number
MFCD00045601
PubChem SID
162074103
PubChem CID
96692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.787332  LogD (pH = 7.4) 2.787332 
Log P 2.787332  Molar Refractivity 41.4218 cm3
Polarizability 15.789821 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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