1,1,2-trichloroethanol

C4H6Cl6O2 — CID 176909401

IUPAC1,1,2-trichloroethanol
SMILESOC(Cl)(Cl)CCl.OC(Cl)(Cl)CCl
InChIInChI=1S/2C2H3Cl3O/c2*3-1-2(4,5)6/h2*6H,1H2
InChIKeyXEDUJEBHBDVQNW-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.70
Rot. Bonds2

About 1,1,2-trichloroethanol

1,1,2-trichloroethanol (PubChem CID 176909401) has the molecular formula C4H6Cl6O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 1,1,2-trichloroethanol.

Molecular Properties

Compound Name1,1,2-trichloroethanol
PubChem CID176909401
Molecular FormulaC4H6Cl6O2
Molecular Weight298.81 g/mol
Exact Mass295.85
IUPAC Name1,1,2-trichloroethanol
SMILESOC(Cl)(Cl)CCl.OC(Cl)(Cl)CCl
InChIInChI=1S/2C2H3Cl3O/c2*3-1-2(4,5)6/h2*6H,1H2
InChIKeyXEDUJEBHBDVQNW-UHFFFAOYSA-N
XLogP2.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethanol?
The IUPAC name of 1,1,2-trichloroethanol (CID 176909401) is 1,1,2-trichloroethanol.
What is the SMILES notation for 1,1,2-trichloroethanol?
The canonical SMILES for 1,1,2-trichloroethanol is OC(Cl)(Cl)CCl.OC(Cl)(Cl)CCl.
What is the InChIKey of 1,1,2-trichloroethanol?
The InChIKey is XEDUJEBHBDVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H3Cl3O/c2*3-1-2(4,5)6/h2*6H,1H2.
What are the key properties of 1,1,2-trichloroethanol?
1,1,2-trichloroethanol has a molecular weight of 298.81 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethanol is sourced from PubChem (CID 176909401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).