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MFCD00671922 molecular structure
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2-(3-chlorobut-3-en-1-yl)benzonitrile

ChemBase ID: 73835
Molecular Formular: C11H10ClN
Molecular Mass: 191.6568
Monoisotopic Mass: 191.05017701
SMILES and InChIs

SMILES:
ClC(=C)CCc1ccccc1C#N
Canonical SMILES:
N#Cc1ccccc1CCC(=C)Cl
InChI:
InChI=1S/C11H10ClN/c1-9(12)6-7-10-4-2-3-5-11(10)8-13/h2-5H,1,6-7H2
InChIKey:
JWDAUXCIXOZDLC-UHFFFAOYSA-N

Cite this record

CBID:73835 http://www.chembase.cn/molecule-73835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorobut-3-en-1-yl)benzonitrile
IUPAC Traditional name
2-(3-chlorobut-3-en-1-yl)benzonitrile
Synonyms
2-Chloro-4-(2-cyanophenyl)but-1-ene
2-(3-Chlorobut-3-en-1-yl)benzonitrile
MDL Number
MFCD00671922
PubChem SID
162038754
PubChem CID
24721749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 24721749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.453337  LogD (pH = 7.4) 3.453337 
Log P 3.453337  Molar Refractivity 55.5381 cm3
Polarizability 21.02911 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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