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143328-19-2 molecular structure
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1-(4-bromophenyl)cyclopentane-1-carbonitrile

ChemBase ID: 308538
Molecular Formular: C12H12BrN
Molecular Mass: 250.13438
Monoisotopic Mass: 249.01531139
SMILES and InChIs

SMILES:
N#CC1(c2ccc(cc2)Br)CCCC1
Canonical SMILES:
N#CC1(CCCC1)c1ccc(cc1)Br
InChI:
InChI=1S/C12H12BrN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKey:
NLHJLQZXHOLSBX-UHFFFAOYSA-N

Cite this record

CBID:308538 http://www.chembase.cn/molecule-308538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)cyclopentane-1-carbonitrile
IUPAC Traditional name
1-(4-bromophenyl)cyclopentane-1-carbonitrile
Synonyms
1-(4-bromophenyl)cyclopentanecarbonitrile
CAS Number
143328-19-2
MDL Number
MFCD01536834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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 23.210657 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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