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117-08-8 molecular structure
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tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione

ChemBase ID: 151250
Molecular Formular: C8Cl4O3
Molecular Mass: 285.8958
Monoisotopic Mass: 283.86015458
SMILES and InChIs

SMILES:
c12c(c(c(c(c1Cl)Cl)Cl)Cl)C(=O)OC2=O
Canonical SMILES:
O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl
InChI:
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChIKey:
AUHHYELHRWCWEZ-UHFFFAOYSA-N

Cite this record

CBID:151250 http://www.chembase.cn/molecule-151250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione
IUPAC Traditional name
tetrachlorophthalic anhydride
Synonyms
Tetrachlorophthalic anhydride
四氯苯酐
四氯邻苯二甲酸酐
CAS Number
117-08-8
EC Number
204-171-4
MDL Number
MFCD00005920
Beilstein Number
211560
PubChem SID
24848039
162245406
PubChem CID
8326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.8387623 
LogD (pH = 7.4) 3.8387623  Log P 3.8387623 
Molar Refractivity 56.5842 cm3 Polarizability 22.133963 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
253-257 °C(lit.) expand Show data source
254-258°C expand Show data source
Boiling Point
349-354°C expand Show data source
371 °C(lit.) expand Show data source
Flash Point
362°C(683°F) expand Show data source
Vapor Pressure
0.16 mmHg ( 145 °C) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
TI3450000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
3077 expand Show data source
UN3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
41-42/43-50/53 expand Show data source
45-41-42/43-48/22-50/53 expand Show data source
Safety Statements
22-24-26-37/39-60-61 expand Show data source
53-22-26-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H334-H350-H373-H410 expand Show data source
H334-H317-H318-H400-H410 expand Show data source
GHS Precautionary statements
P201-P261-P273-P280-P305 + P351 + P338-P308 + P313 expand Show data source
P285-P261-P305+P351+P338-P302+P352-P321-P501A expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8Cl4O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 131865 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Protection of amines as their tetrachlorophthalimide derivatives, by reaction with the anhydride in the presence of triethylamine, has been found to be useful in oligosaccharide chemistry. The group is stable to a wide range of reagents but can be selectively cleaved with ethylenediamine at lower temperatures than for the parent phthalimide derivatives; in particular, carboxylic esters are not cleaved under these conditions: J. Am. Chem. Soc., 117, 3302 (1995); J. Org. Chem., 61, 432 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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