chloro(2,2-dichloroethoxy)methanol

C3H5Cl3O2 — CID 56621046

IUPACchloro(2,2-dichloroethoxy)methanol
SMILESOC(Cl)OCC(Cl)Cl
InChIInChI=1S/C3H5Cl3O2/c4-2(5)1-8-3(6)7/h2-3,7H,1H2
InChIKeyKRRYDRVNIACXIK-UHFFFAOYSA-N
MW179.43 g/mol
LogP1.32
Rot. Bonds3

About chloro(2,2-dichloroethoxy)methanol

chloro(2,2-dichloroethoxy)methanol (PubChem CID 56621046) has the molecular formula C3H5Cl3O2 and a molecular weight of 179.43 g/mol. Its IUPAC name is chloro(2,2-dichloroethoxy)methanol.

Molecular Properties

Compound Namechloro(2,2-dichloroethoxy)methanol
PubChem CID56621046
Molecular FormulaC3H5Cl3O2
Molecular Weight179.43 g/mol
Exact Mass177.94
IUPAC Namechloro(2,2-dichloroethoxy)methanol
SMILESOC(Cl)OCC(Cl)Cl
InChIInChI=1S/C3H5Cl3O2/c4-2(5)1-8-3(6)7/h2-3,7H,1H2
InChIKeyKRRYDRVNIACXIK-UHFFFAOYSA-N
XLogP1.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(2,2-dichloroethoxy)methanol?
The IUPAC name of chloro(2,2-dichloroethoxy)methanol (CID 56621046) is chloro(2,2-dichloroethoxy)methanol.
What is the SMILES notation for chloro(2,2-dichloroethoxy)methanol?
The canonical SMILES for chloro(2,2-dichloroethoxy)methanol is OC(Cl)OCC(Cl)Cl.
What is the InChIKey of chloro(2,2-dichloroethoxy)methanol?
The InChIKey is KRRYDRVNIACXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5Cl3O2/c4-2(5)1-8-3(6)7/h2-3,7H,1H2.
What are the key properties of chloro(2,2-dichloroethoxy)methanol?
chloro(2,2-dichloroethoxy)methanol has a molecular weight of 179.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(2,2-dichloroethoxy)methanol is sourced from PubChem (CID 56621046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).