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MFCD00671925 molecular structure
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2-(2-methylprop-2-en-1-yl)benzonitrile

ChemBase ID: 73838
Molecular Formular: C11H11N
Molecular Mass: 157.21174
Monoisotopic Mass: 157.08914936
SMILES and InChIs

SMILES:
N#Cc1c(cccc1)CC(=C)C
Canonical SMILES:
N#Cc1ccccc1CC(=C)C
InChI:
InChI=1S/C11H11N/c1-9(2)7-10-5-3-4-6-11(10)8-12/h3-6H,1,7H2,2H3
InChIKey:
GBDRLTMHKWOQSX-UHFFFAOYSA-N

Cite this record

CBID:73838 http://www.chembase.cn/molecule-73838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylprop-2-en-1-yl)benzonitrile
IUPAC Traditional name
2-(2-methylprop-2-en-1-yl)benzonitrile
Synonyms
3-(2-Cyanophenyl)-2-methylprop-1-ene
2-(2-Methylallyl)benzonitrile
MDL Number
MFCD00671925
PubChem SID
162038757
PubChem CID
13411610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01942 external link Add to cart Please log in.
Data Source Data ID
PubChem 13411610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.171274  LogD (pH = 7.4) 3.171274 
Log P 3.171274  Molar Refractivity 50.3489 cm3
Polarizability 19.330883 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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