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541-88-8 molecular structure
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541-88-8 molecular structure
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2-chloroacetyl 2-chloroacetate

ChemBase ID: 78366
Molecular Formular: C4H4Cl2O3
Molecular Mass: 170.97876
Monoisotopic Mass: 169.95374935
SMILES and InChIs

SMILES:
 O(C(=O)CCl)C(=O)CCl
Canonical SMILES:
 ClCC(=O)OC(=O)CCl
InChI:
 InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
InChIKey:
 PNVPNXKRAUBJGW-UHFFFAOYSA-N

Cite this record

CBID:78366 http://www.chembase.cn/molecule-78366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloroacetyl 2-chloroacetate
IUPAC Traditional name
chloroacetic anhydride
Synonyms
1,5-Dichloro-3-oxapentan-2,4-dione
1,5-Dichloro-2,4-dioxo-3-oxapentane
Chloroacetic anhydride 97%
Chloroacetic anhydride
Monochloroacetic acid anhydride
CHLOROACETIC ANHYDRIDE
一氯乙酸酐
氯乙酸酐
CAS Number
541-88-8
EC Number
208-794-2
MDL Number
MFCD00000929
Beilstein Number
774533
Merck Index
142113
PubChem SID
24889761
162043135
24852874
PubChem CID
10946

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 94060 external link Add to cart 215163 external link Add to cart 246360 external link Add to cart
MP Biomedicals 02154957 external link Add to cart
Alfa Aesar A14015 external link Add to cart
Apollo Scientific OR18340 external link Add to cart
PubChem 10946 external link
Data Source Data ID Price
Sigma Aldrich
94060 external link Add to cart Please log in.
215163 external link Add to cart Please log in.
246360 external link Add to cart Please log in.
MP Biomedicals
02154957 external link Add to cart Please log in.
Alfa Aesar
A14015 external link Add to cart Please log in.
Apollo Scientific
OR18340 external link Add to cart Please log in.
Data Source Data ID
PubChem 10946 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 12.950925 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds 4  Lipinski's Rule of Five true 
H Acceptors 2  H Donor 0 
LogD (pH = 5.5) 0.7621682  LogD (pH = 7.4) 0.7621682 
Log P 0.7621682  Molar Refractivity 31.5884 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Freely soluble in ether, chloroform. Slightly soluble in benzene. Insoluble in cold ligroin expand Show data source
Apperance
brown expand Show data source
Melting Point
48-60 °C(lit.) expand Show data source
56-59°C expand Show data source
56-59°C expand Show data source
Boiling Point
110-112°C/10mm expand Show data source
110-112°C/10mm expand Show data source
120-123 °C/20 mmHg(lit.) expand Show data source
120-123°C expand Show data source
Flash Point
143 °C expand Show data source
143°C expand Show data source
143°C(289°F) expand Show data source
289.4 °F expand Show data source
Density
1.549 expand Show data source
Vapor Pressure
<0.75 mmHg ( 20 °C) expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
1759 expand Show data source
2928 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
25-34 expand Show data source
25-34-43 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
4-9-20-26-27-36/37/39-45-60 expand Show data source
S:20-25-26-37/39 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H314-H318 expand Show data source
H301-H314-H317 expand Show data source
GHS Precautionary statements
P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P280-P301 + P310-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges expand Show data source
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2928 6.1/PG 2 expand Show data source
Purity
~90% expand Show data source
≥90% (T) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(ClCH2CO)2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154957 external link
(Monochloroacetic acid anhydride) Crystalline
Sigma Aldrich - 215163 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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