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93840-60-9 molecular structure
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3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile

ChemBase ID: 162198
Molecular Formular: C17H12Br2N2O2
Molecular Mass: 436.09738
Monoisotopic Mass: 433.92655163
SMILES and InChIs

SMILES:
c1c(cc(c(c1)OCCCOc1ccc(cc1Br)C#N)Br)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)Br)OCCCOc1ccc(cc1Br)C#N
InChI:
InChI=1S/C17H12Br2N2O2/c18-14-8-12(10-20)2-4-16(14)22-6-1-7-23-17-5-3-13(11-21)9-15(17)19/h2-5,8-9H,1,6-7H2
InChIKey:
LAHOXIOBTZVRCT-UHFFFAOYSA-N

Cite this record

CBID:162198 http://www.chembase.cn/molecule-162198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile
IUPAC Traditional name
3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile
Synonyms
4,4'-[1,3-Propanediylbis(oxy)]bis[3-bromo-benzonitrile
1,3-Bis(2'bromo-4'-cyano-phenoxy)propane
CAS Number
93840-60-9
PubChem SID
162256333
PubChem CID
13761045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B414990 external link Add to cart
PubChem 13761045 external link
Data Source Data ID Price
TRC
B414990 external link Add to cart Please log in.
Data Source Data ID
PubChem 13761045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7692814  LogD (pH = 7.4) 4.7692814 
Log P 4.7692814  Molar Refractivity 94.6276 cm3
Polarizability 36.168755 Å3 Polar Surface Area 66.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B414990 external link
An intermediate in the preparation of Dibromopropamidine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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