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81055-73-4 molecular structure
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ethyl 2,6-dichlorobenzoate

ChemBase ID: 73605
Molecular Formular: C9H8Cl2O2
Molecular Mass: 219.06462
Monoisotopic Mass: 217.99013486
SMILES and InChIs

SMILES:
O=C(c1c(cccc1Cl)Cl)OCC
Canonical SMILES:
CCOC(=O)c1c(Cl)cccc1Cl
InChI:
InChI=1S/C9H8Cl2O2/c1-2-13-9(12)8-6(10)4-3-5-7(8)11/h3-5H,2H2,1H3
InChIKey:
HAFAMHIZRCDTSS-UHFFFAOYSA-N

Cite this record

CBID:73605 http://www.chembase.cn/molecule-73605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2,6-dichlorobenzoate
IUPAC Traditional name
ethyl 2,6-dichlorobenzoate
Synonyms
2,6-Dichlorobenzoic acid ethyl ester
Ethyl 2,6-dichlorobenzoate
Ethyl 2,6-dichlorobenzoate
2,6-二氯苯甲酸乙酯
CAS Number
81055-73-4
MDL Number
MFCD01313702
PubChem SID
162038524
PubChem CID
2737439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.54162  LogD (pH = 7.4) 3.54162 
Log P 3.54162  Molar Refractivity 52.4415 cm3
Polarizability 20.441853 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
146-148°C/15mm expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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