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6842-62-2 molecular structure
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1-chloro-3-(4-chlorophenoxy)benzene

ChemBase ID: 68445
Molecular Formular: C12H8Cl2O
Molecular Mass: 239.09732
Monoisotopic Mass: 237.99522024
SMILES and InChIs

SMILES:
c1(cc(ccc1)Oc1ccc(cc1)Cl)Cl
Canonical SMILES:
Clc1ccc(cc1)Oc1cccc(c1)Cl
InChI:
InChI=1S/C12H8Cl2O/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8H
InChIKey:
HPRGYUWRGCTBAV-UHFFFAOYSA-N

Cite this record

CBID:68445 http://www.chembase.cn/molecule-68445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-3-(4-chlorophenoxy)benzene
IUPAC Traditional name
1-chloro-3-(4-chlorophenoxy)benzene
Synonyms
1-Chloro-3-(4-chlorophenoxy)benzene
3,4'-Dichlorodiphenyl ether
CAS Number
6842-62-2
MDL Number
MFCD00043876
PubChem SID
162034176
PubChem CID
81283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6816225  LogD (pH = 7.4) 4.6816225 
Log P 4.6816225  Molar Refractivity 61.9084 cm3
Polarizability 24.38134 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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