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37517-81-0 molecular structure
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methyl 3-chloro-3-oxopropanoate

ChemBase ID: 92317
Molecular Formular: C4H5ClO3
Molecular Mass: 136.5337
Monoisotopic Mass: 135.9927217
SMILES and InChIs

SMILES:
O(C(=O)CC(=O)Cl)C
Canonical SMILES:
COC(=O)CC(=O)Cl
InChI:
InChI=1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3
InChIKey:
UTBCRHAMJFMIIR-UHFFFAOYSA-N

Cite this record

CBID:92317 http://www.chembase.cn/molecule-92317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-chloro-3-oxopropanoate
IUPAC Traditional name
methyl 3-chloro-3-oxopropanoate
Synonyms
Methyl 3-chloro-3-oxopropionate
Malonic acid monomethyl ester chloride
Methyl malonyl chloride 97%
Methyl chloroformylacetate
Methyl malonyl chloride
Methyl 3-chloro-3-oxopropionate
Methyl malonyl chloride
丙二酸甲酯酰氯
甲基丙二酰氯
3-氯-3-氧代丙酸甲酯
丙二酸甲酯酰氯
CAS Number
37517-81-0
EC Number
253-540-6
MDL Number
MFCD00013657
Beilstein Number
1754078
PubChem SID
162079015
24850046
24882597
PubChem CID
123460

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.279275  H Acceptors
H Donor LogD (pH = 5.5) 0.34738556 
LogD (pH = 7.4) 0.29427987  Log P 0.34810644 
Molar Refractivity 27.6154 cm3 Polarizability 11.0220785 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Boiling Point
57-59 °C/12 mmHg(lit.) expand Show data source
57-59°C/12mm expand Show data source
58°C/12mm expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
80°C expand Show data source
80°C(176°F) expand Show data source
Density
1.27 expand Show data source
1.273 expand Show data source
1.273 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4325 expand Show data source
n20/D 1.432 expand Show data source
n20/D 1.432(lit.) expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
14-34 expand Show data source
34-36/37 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (AT) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OCOCH2COCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 164011 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 63406 external link
Caution
may discolor to yellow on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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