2,2-dichloroacetic acid

C2H2Cl2O2 — CID 6597

💊View drug profile → dichloroacetic acid
IUPAC2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)Cl
InChIInChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKeyJXTHNDFMNIQAHM-UHFFFAOYSA-N
MW128.94 g/mol
LogP0.87
Rot. Bonds1

About 2,2-dichloroacetic acid

2,2-dichloroacetic acid (PubChem CID 6597) has the molecular formula C2H2Cl2O2 and a molecular weight of 128.94 g/mol. Its IUPAC name is 2,2-dichloroacetic acid.

Molecular Properties

Compound Name2,2-dichloroacetic acid
PubChem CID6597
Molecular FormulaC2H2Cl2O2
Molecular Weight128.94 g/mol
Exact Mass127.94
IUPAC Name2,2-dichloroacetic acid
SMILESO=C(O)C(Cl)Cl
InChIInChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKeyJXTHNDFMNIQAHM-UHFFFAOYSA-N
XLogP0.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.94
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Chloroacetic Acid
CID 300
Dichloroacetate anion
CID 25975
Sodium Dichloroacetate
CID 517326
Potassium Dichloroacetate
CID 23681501
Dichloroacetic acid-d2
CID 16213287
Dichloroacetic acid-2-13C
CID 16213288
Chloroacetic acid-1-13C
CID 16213395
Chloro(2-~13~C)acetic acid
CID 16213396
Chloro(~2~H_3_)acetic acid
CID 58371995
Dichloro(1-~13~C)acetic acid
CID 71309131
Acetic-13C2 acid, chloro-
CID 71311294
Sodium dichloro(~13~C_2_)acetate
CID 71309407

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroacetic acid?
The IUPAC name of 2,2-dichloroacetic acid (CID 6597) is 2,2-dichloroacetic acid.
What is the SMILES notation for 2,2-dichloroacetic acid?
The canonical SMILES for 2,2-dichloroacetic acid is O=C(O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloroacetic acid?
The InChIKey is JXTHNDFMNIQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6).
What are the key properties of 2,2-dichloroacetic acid?
2,2-dichloroacetic acid has a molecular weight of 128.94 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroacetic acid is sourced from PubChem (CID 6597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).