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Dichloroacetic Acid Methyl Ester

CAT: 0572-TRC-D432005-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D432005-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116-54-1
Hazard Statement
No Data Available
Smiles
COC(=O)C(Cl)Cl
Molecular Formula
C3 H4 Cl2 O2
Molecular Weight
142.97
InChI
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
Additionnal Information
IUPAC name: methyl 2,2-dichloroacetate
Shipping Conditions
Room Temperature

Chemical Information

Methyl dichloroacetate

Methyl dichloroacetate appears as a colorless liquid with an ethereal odor. Combustible. Flash point 176 °F. Corrosive to metals and tissue. Used to make other chemicals.

CAS Number116-54-1
PubChem CID8315
IUPAC Namemethyl 2,2-dichloroacetate
Molecular FormulaC3H4Cl2O2
Molecular Weight142.97
XLogP1.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity71
SMILES
COC(=O)C(Cl)Cl
InChI
InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3
InChIKey
HKMLRUAPIDAGIE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl dichloroacetate
CAS: 116-54-1
CID: 8315
Formula: C3H4Cl2O2
MW: 142.97
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.97
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass141.9588348
Monoisotopic Mass141.9588348
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity71.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

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