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116-54-1 molecular structure
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methyl 2,2-dichloroacetate

ChemBase ID: 108373
Molecular Formular: C3H4Cl2O2
Molecular Mass: 142.96866
Monoisotopic Mass: 141.95883473
SMILES and InChIs

SMILES:
COC(=O)C(Cl)Cl
Canonical SMILES:
COC(=O)C(Cl)Cl
InChI:
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
InChIKey:
HKMLRUAPIDAGIE-UHFFFAOYSA-N

Cite this record

CBID:108373 http://www.chembase.cn/molecule-108373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-dichloroacetate
IUPAC Traditional name
methyl dichloroacetate
Synonyms
METHYL DICHLOROACETATE
Dichloroacetic acid methyl ester
NSC 2882
Methyl dichloroacetate
Methyl 2,2-dichloroacetate
二氯乙酸甲酯
CAS Number
116-54-1
EC Number
204-146-8
MDL Number
MFCD00000843
Beilstein Number
1747542
PubChem SID
24861975
24862526
162095630
PubChem CID
8315

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.562387  H Acceptors
H Donor LogD (pH = 5.5) 1.2040766 
LogD (pH = 7.4) 1.2040766  Log P 1.2040766 
Molar Refractivity 27.3886 cm3 Polarizability 10.965886 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)
Melting Point
-52 °C(lit.) expand Show data source
-52°C expand Show data source
-53 - -52°C expand Show data source
Boiling Point
142-144°C expand Show data source
143 °C(lit.) expand Show data source
Flash Point
147.2 °F expand Show data source
64 °C expand Show data source
70°C(158°F) expand Show data source
Density
1.380 expand Show data source
1.381 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4420 expand Show data source
n20/D 1.442(lit.) expand Show data source
Hydrophobicity(logP)
1.358 expand Show data source
RTECS
AG6625000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2299 expand Show data source
UN2299 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
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20-36/37/38 expand Show data source
R:34 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H332-H335 expand Show data source
H331-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2299 6.1/PG 3 expand Show data source
Purity
≥99% expand Show data source
95% expand Show data source
95+% expand Show data source
99% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2CHCOOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207133 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 108405 external link
Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6
Sigma Aldrich - 35840 external link
Packaging
500 mL in glass bottle
Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6
Sigma Aldrich - 36547 external link
Application
Reactant involved in:
• Nucleophilic substitution reactions with nitro(pentafluorosulfanyl)benzenes1
• Azide-alkyl halide cycloaddition and atom transfer radical addition2
• Chemical modification of STn antigen for enhancement of synthetic carbohydrate vaccines3
• Three component reaction of arynes with cyclic ethers and active methines4
• Catalytic radical haloalkylation for synthesis of neodysidenin5
• Addition reactions for syntehsis of enantiopure 3,4-diamino esters or amides6
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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