2,2-dichloroethanol

C2H4Cl2O — CID 11718

IUPAC2,2-dichloroethanol
SMILESOCC(Cl)Cl
InChIInChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2
InChIKeyIDJOCJAIQSKSOP-UHFFFAOYSA-N
MW114.96 g/mol
LogP0.78
Rot. Bonds1

About 2,2-dichloroethanol

2,2-dichloroethanol (PubChem CID 11718) has the molecular formula C2H4Cl2O and a molecular weight of 114.96 g/mol. Its IUPAC name is 2,2-dichloroethanol.

Molecular Properties

Compound Name2,2-dichloroethanol
PubChem CID11718
Molecular FormulaC2H4Cl2O
Molecular Weight114.96 g/mol
Exact Mass113.96
IUPAC Name2,2-dichloroethanol
SMILESOCC(Cl)Cl
InChIInChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2
InChIKeyIDJOCJAIQSKSOP-UHFFFAOYSA-N
XLogP0.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.96
LogP ≤ 50.78
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

2-Chloroethanol
CID 34
Trichloroethanol
CID 8259
1,1,2-Trichloroethanol
CID 119427
Ethanol, 1,2-dichloro-
CID 156449
2-Chloroethanol-1,1,2,2-d4
CID 16213274
2-Hydroxyethylchloranium
CID 56997025
Hydrate trichloroethanol
CID 87194634
2-Chloroethanol-water
CID 129668439
1,2,2,2-Tetrachloroethanol
CID 21655713
2,2-Dichloro-1-fluoroethanol
CID 21985750
threo-1,2-Dideutero-2-chlorethanol
CID 129889791
(1R,2R)-2-chloro-1,2-dideuterioethanol
CID 138962773

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethanol?
The IUPAC name of 2,2-dichloroethanol (CID 11718) is 2,2-dichloroethanol.
What is the SMILES notation for 2,2-dichloroethanol?
The canonical SMILES for 2,2-dichloroethanol is OCC(Cl)Cl.
What is the InChIKey of 2,2-dichloroethanol?
The InChIKey is IDJOCJAIQSKSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2.
What are the key properties of 2,2-dichloroethanol?
2,2-dichloroethanol has a molecular weight of 114.96 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethanol is sourced from PubChem (CID 11718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).