1,1,2-trichloropropane-1,2-diol

C3H5Cl3O2 — CID 87301844

IUPAC1,1,2-trichloropropane-1,2-diol
SMILESCC(O)(Cl)C(O)(Cl)Cl
InChIInChI=1S/C3H5Cl3O2/c1-2(4,7)3(5,6)8/h7-8H,1H3
InChIKeyAISMQXIFVRTJCA-UHFFFAOYSA-N
MW179.43 g/mol
LogP1.06
Rot. Bonds1

About 1,1,2-trichloropropane-1,2-diol

1,1,2-trichloropropane-1,2-diol (PubChem CID 87301844) has the molecular formula C3H5Cl3O2 and a molecular weight of 179.43 g/mol. Its IUPAC name is 1,1,2-trichloropropane-1,2-diol.

Molecular Properties

Compound Name1,1,2-trichloropropane-1,2-diol
PubChem CID87301844
Molecular FormulaC3H5Cl3O2
Molecular Weight179.43 g/mol
Exact Mass177.94
IUPAC Name1,1,2-trichloropropane-1,2-diol
SMILESCC(O)(Cl)C(O)(Cl)Cl
InChIInChI=1S/C3H5Cl3O2/c1-2(4,7)3(5,6)8/h7-8H,1H3
InChIKeyAISMQXIFVRTJCA-UHFFFAOYSA-N
XLogP1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.43
LogP ≤ 51.06
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-trichloropropane-1,2-diol?
The IUPAC name of 1,1,2-trichloropropane-1,2-diol (CID 87301844) is 1,1,2-trichloropropane-1,2-diol.
What is the SMILES notation for 1,1,2-trichloropropane-1,2-diol?
The canonical SMILES for 1,1,2-trichloropropane-1,2-diol is CC(O)(Cl)C(O)(Cl)Cl.
What is the InChIKey of 1,1,2-trichloropropane-1,2-diol?
The InChIKey is AISMQXIFVRTJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3O2/c1-2(4,7)3(5,6)8/h7-8H,1H3.
What are the key properties of 1,1,2-trichloropropane-1,2-diol?
1,1,2-trichloropropane-1,2-diol has a molecular weight of 179.43 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloropropane-1,2-diol is sourced from PubChem (CID 87301844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).