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209911-63-7 molecular structure
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2-[4-(dibromomethyl)phenyl]benzonitrile

ChemBase ID: 165019
Molecular Formular: C14H9Br2N
Molecular Mass: 351.03596
Monoisotopic Mass: 348.91017329
SMILES and InChIs

SMILES:
c1cccc(c1C#N)c1ccc(cc1)C(Br)Br
Canonical SMILES:
N#Cc1ccccc1c1ccc(cc1)C(Br)Br
InChI:
InChI=1S/C14H9Br2N/c15-14(16)11-7-5-10(6-8-11)13-4-2-1-3-12(13)9-17/h1-8,14H
InChIKey:
JFOGXCVQPLGLLD-UHFFFAOYSA-N

Cite this record

CBID:165019 http://www.chembase.cn/molecule-165019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(dibromomethyl)phenyl]benzonitrile
IUPAC Traditional name
2-[4-(dibromomethyl)phenyl]benzonitrile
Synonyms
4'-(Dibromomethyl)[1,1'-biphenyl]-2-carbonitrile
2-(4-Dibromomethylphenyl)benzonitrile
2'-Cyano-4-(dibromomethyl)-1,1'-biphenyl
4,4-Dibromomethyl-2'-cyanobiphenyl
2'-Cyano-4-(dibromomethyl)biphenyl
CAS Number
209911-63-7
PubChem SID
162259152
PubChem CID
11100227

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C978750 external link Add to cart
PubChem 11100227 external link
Data Source Data ID Price
TRC
C978750 external link Add to cart Please log in.
Data Source Data ID
PubChem 11100227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.321654  LogD (pH = 7.4) 4.321654 
Log P 4.321654  Molar Refractivity 77.47 cm3
Polarizability 30.23404 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C978750 external link
A di-substituted biphenol derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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