Structure Database (LMSD)
Common Name
Dichloroacetic acid
Systematic Name
2,2-dichloroacetic acid
Synonyms
LM ID
LMFA01090070
Formula
C2H2Cl2O2
Exact Mass
Calculate m/z
127.943186
Status
Active
3D model of Dichloroacetic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
JXTHNDFMNIQAHM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
SMILES (Click to copy)
C(C(Cl)Cl)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
6
Rings
0
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
88.52
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
1.16
Molar Refractivity
23.64
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Created at
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Updated at
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