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MFCD01319564 molecular structure
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2-(but-3-en-1-yl)benzonitrile

ChemBase ID: 73833
Molecular Formular: C11H11N
Molecular Mass: 157.21174
Monoisotopic Mass: 157.08914936
SMILES and InChIs

SMILES:
N#Cc1ccccc1CCC=C
Canonical SMILES:
C=CCCc1ccccc1C#N
InChI:
InChI=1S/C11H11N/c1-2-3-6-10-7-4-5-8-11(10)9-12/h2,4-5,7-8H,1,3,6H2
InChIKey:
COEKIOUOIHGYEJ-UHFFFAOYSA-N

Cite this record

CBID:73833 http://www.chembase.cn/molecule-73833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(but-3-en-1-yl)benzonitrile
IUPAC Traditional name
2-(but-3-en-1-yl)benzonitrile
Synonyms
4-(2-Cyanophenyl)but-1-ene
2-(But-3-en-1-yl)benzonitrile
MDL Number
MFCD01319564
PubChem SID
162038752
PubChem CID
14381058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01936 external link Add to cart Please log in.
Data Source Data ID
PubChem 14381058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3724813  LogD (pH = 7.4) 3.3724813 
Log P 3.3724813  Molar Refractivity 50.6679 cm3
Polarizability 19.252409 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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