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143328-17-0 molecular structure
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1-(2-bromophenyl)cyclopentane-1-carbonitrile

ChemBase ID: 798810
Molecular Formular: C12H12BrN
Molecular Mass: 250.13438
Monoisotopic Mass: 249.01531139
SMILES and InChIs

SMILES:
C1(CCCC1)(C#N)c1c(cccc1)Br
Canonical SMILES:
N#CC1(CCCC1)c1ccccc1Br
InChI:
InChI=1S/C12H12BrN/c13-11-6-2-1-5-10(11)12(9-14)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKey:
LTIDJIYLIHYOBY-UHFFFAOYSA-N

Cite this record

CBID:798810 http://www.chembase.cn/molecule-798810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromophenyl)cyclopentane-1-carbonitrile
IUPAC Traditional name
1-(2-bromophenyl)cyclopentane-1-carbonitrile
Synonyms
1-(2-bromophenyl)cyclopentanecarbonitrile
CAS Number
143328-17-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12307 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12307 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9621077  LogD (pH = 7.4) 3.9621077 
Log P 3.9621077  Molar Refractivity 60.443 cm3
Polarizability 23.21152 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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