1-(2,4,5-trichlorophenyl)ethanol

C8H7Cl3O — CID 518920

IUPAC1-(2,4,5-trichlorophenyl)ethanol
SMILESCC(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-4,12H,1H3
InChIKeyCZTWWYRPCFIOMY-UHFFFAOYSA-N
MW225.50 g/mol
LogP3.70
Rot. Bonds1

About 1-(2,4,5-trichlorophenyl)ethanol

1-(2,4,5-trichlorophenyl)ethanol (PubChem CID 518920) has the molecular formula C8H7Cl3O and a molecular weight of 225.50 g/mol. Its IUPAC name is 1-(2,4,5-trichlorophenyl)ethanol.

Molecular Properties

Compound Name1-(2,4,5-trichlorophenyl)ethanol
PubChem CID518920
Molecular FormulaC8H7Cl3O
Molecular Weight225.50 g/mol
Exact Mass223.96
IUPAC Name1-(2,4,5-trichlorophenyl)ethanol
SMILESCC(O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-4,12H,1H3
InChIKeyCZTWWYRPCFIOMY-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trichlorophenyl)ethanol?
The IUPAC name of 1-(2,4,5-trichlorophenyl)ethanol (CID 518920) is 1-(2,4,5-trichlorophenyl)ethanol.
What is the SMILES notation for 1-(2,4,5-trichlorophenyl)ethanol?
The canonical SMILES for 1-(2,4,5-trichlorophenyl)ethanol is CC(O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4,5-trichlorophenyl)ethanol?
The InChIKey is CZTWWYRPCFIOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O/c1-4(12)5-2-7(10)8(11)3-6(5)9/h2-4,12H,1H3.
What are the key properties of 1-(2,4,5-trichlorophenyl)ethanol?
1-(2,4,5-trichlorophenyl)ethanol has a molecular weight of 225.50 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trichlorophenyl)ethanol is sourced from PubChem (CID 518920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).