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MFCD00671917 molecular structure
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2-(3-bromobut-3-en-1-yl)benzonitrile

ChemBase ID: 73837
Molecular Formular: C11H10BrN
Molecular Mass: 236.1078
Monoisotopic Mass: 234.99966133
SMILES and InChIs

SMILES:
BrC(=C)CCc1ccccc1C#N
Canonical SMILES:
N#Cc1ccccc1CCC(=C)Br
InChI:
InChI=1S/C11H10BrN/c1-9(12)6-7-10-4-2-3-5-11(10)8-13/h2-5H,1,6-7H2
InChIKey:
BSSGDFZRWCQAER-UHFFFAOYSA-N

Cite this record

CBID:73837 http://www.chembase.cn/molecule-73837.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-bromobut-3-en-1-yl)benzonitrile
IUPAC Traditional name
2-(3-bromobut-3-en-1-yl)benzonitrile
Synonyms
2-Bromo-4-(2-cyanophenyl)but-1-ene
2-(3-Bromobut-3-en-1-yl)benzonitrile
MDL Number
MFCD00671917
PubChem SID
162038756
PubChem CID
24721753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01941 external link Add to cart Please log in.
Data Source Data ID
PubChem 24721753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.618045  LogD (pH = 7.4) 3.618045 
Log P 3.618045  Molar Refractivity 58.3561 cm3
Polarizability 21.837818 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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