4-(trichloromethoxy)phenol

C7H5Cl3O2 — CID 21200770

IUPAC4-(trichloromethoxy)phenol
SMILESOc1ccc(OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKeyGMEXPJWTVDNOBR-UHFFFAOYSA-N
MW227.47 g/mol
LogP3.10
Rot. Bonds1

About 4-(trichloromethoxy)phenol

4-(trichloromethoxy)phenol (PubChem CID 21200770) has the molecular formula C7H5Cl3O2 and a molecular weight of 227.47 g/mol. Its IUPAC name is 4-(trichloromethoxy)phenol.

Molecular Properties

Compound Name4-(trichloromethoxy)phenol
PubChem CID21200770
Molecular FormulaC7H5Cl3O2
Molecular Weight227.47 g/mol
Exact Mass225.94
IUPAC Name4-(trichloromethoxy)phenol
SMILESOc1ccc(OC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H
InChIKeyGMEXPJWTVDNOBR-UHFFFAOYSA-N
XLogP3.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 4-(trichloromethoxy)phenol?
The IUPAC name of 4-(trichloromethoxy)phenol (CID 21200770) is 4-(trichloromethoxy)phenol.
What is the SMILES notation for 4-(trichloromethoxy)phenol?
The canonical SMILES for 4-(trichloromethoxy)phenol is Oc1ccc(OC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-(trichloromethoxy)phenol?
The InChIKey is GMEXPJWTVDNOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3O2/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4,11H.
What are the key properties of 4-(trichloromethoxy)phenol?
4-(trichloromethoxy)phenol has a molecular weight of 227.47 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trichloromethoxy)phenol is sourced from PubChem (CID 21200770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).