2,4,6-trichloro-3-propylphenol

C9H9Cl3O — CID 158589056

IUPAC2,4,6-trichloro-3-propylphenol
SMILESCCCc1c(Cl)cc(Cl)c(O)c1Cl
InChIInChI=1S/C9H9Cl3O/c1-2-3-5-6(10)4-7(11)9(13)8(5)12/h4,13H,2-3H2,1H3
InChIKeyIUBVETAWJSTISR-UHFFFAOYSA-N
MW239.53 g/mol
LogP4.30
Rot. Bonds2

About 2,4,6-trichloro-3-propylphenol

2,4,6-trichloro-3-propylphenol (PubChem CID 158589056) has the molecular formula C9H9Cl3O and a molecular weight of 239.53 g/mol. Its IUPAC name is 2,4,6-trichloro-3-propylphenol.

Molecular Properties

Compound Name2,4,6-trichloro-3-propylphenol
PubChem CID158589056
Molecular FormulaC9H9Cl3O
Molecular Weight239.53 g/mol
Exact Mass237.97
IUPAC Name2,4,6-trichloro-3-propylphenol
SMILESCCCc1c(Cl)cc(Cl)c(O)c1Cl
InChIInChI=1S/C9H9Cl3O/c1-2-3-5-6(10)4-7(11)9(13)8(5)12/h4,13H,2-3H2,1H3
InChIKeyIUBVETAWJSTISR-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-3-propylphenol?
The IUPAC name of 2,4,6-trichloro-3-propylphenol (CID 158589056) is 2,4,6-trichloro-3-propylphenol.
What is the SMILES notation for 2,4,6-trichloro-3-propylphenol?
The canonical SMILES for 2,4,6-trichloro-3-propylphenol is CCCc1c(Cl)cc(Cl)c(O)c1Cl.
What is the InChIKey of 2,4,6-trichloro-3-propylphenol?
The InChIKey is IUBVETAWJSTISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O/c1-2-3-5-6(10)4-7(11)9(13)8(5)12/h4,13H,2-3H2,1H3.
What are the key properties of 2,4,6-trichloro-3-propylphenol?
2,4,6-trichloro-3-propylphenol has a molecular weight of 239.53 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-3-propylphenol is sourced from PubChem (CID 158589056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).