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6954-77-4 molecular structure
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1-(2-bromoethoxy)-2,4-dichlorobenzene

ChemBase ID: 40988
Molecular Formular: C8H7BrCl2O
Molecular Mass: 269.95058
Monoisotopic Mass: 267.9057322
SMILES and InChIs

SMILES:
c1(cc(ccc1OCCBr)Cl)Cl
Canonical SMILES:
BrCCOc1ccc(cc1Cl)Cl
InChI:
InChI=1S/C8H7BrCl2O/c9-3-4-12-8-2-1-6(10)5-7(8)11/h1-2,5H,3-4H2
InChIKey:
OEYZGSRLAGSENP-UHFFFAOYSA-N

Cite this record

CBID:40988 http://www.chembase.cn/molecule-40988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoethoxy)-2,4-dichlorobenzene
IUPAC Traditional name
1-(2-bromoethoxy)-2,4-dichlorobenzene
Synonyms
1-(2-Bromoethoxy)-2,4-dichlorobenzene
1-(2-Bromoethoxy)-2,4-dichlorobenzene
1-(2-溴乙氧基)-2,4-二氯苯
CAS Number
6954-77-4
MDL Number
MFCD00043464
PubChem SID
162045751
PubChem CID
138881

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8736491  LogD (pH = 7.4) 3.8736491 
Log P 3.8736491  Molar Refractivity 54.4576 cm3
Polarizability 21.3395 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120 - 130 °C @ 0.4mm Hg expand Show data source
120-130°C/0.4mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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