2,6-bis(chloromethyl)-4-methylphenol

C9H10Cl2O — CID 22146

IUPAC2,6-bis(chloromethyl)-4-methylphenol
SMILESCc1cc(CCl)c(O)c(CCl)c1
InChIInChI=1S/C9H10Cl2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3
InChIKeyNUSAOAJCGJSAIU-UHFFFAOYSA-N
MW205.08 g/mol
LogP3.18
Rot. Bonds2

About 2,6-bis(chloromethyl)-4-methylphenol

2,6-bis(chloromethyl)-4-methylphenol (PubChem CID 22146) has the molecular formula C9H10Cl2O and a molecular weight of 205.08 g/mol. Its IUPAC name is 2,6-bis(chloromethyl)-4-methylphenol.

Molecular Properties

Compound Name2,6-bis(chloromethyl)-4-methylphenol
PubChem CID22146
Molecular FormulaC9H10Cl2O
Molecular Weight205.08 g/mol
Exact Mass204.01
IUPAC Name2,6-bis(chloromethyl)-4-methylphenol
SMILESCc1cc(CCl)c(O)c(CCl)c1
InChIInChI=1S/C9H10Cl2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3
InChIKeyNUSAOAJCGJSAIU-UHFFFAOYSA-N
XLogP3.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,6-bis(chloromethyl)-4-methylphenol?
The IUPAC name of 2,6-bis(chloromethyl)-4-methylphenol (CID 22146) is 2,6-bis(chloromethyl)-4-methylphenol.
What is the SMILES notation for 2,6-bis(chloromethyl)-4-methylphenol?
The canonical SMILES for 2,6-bis(chloromethyl)-4-methylphenol is Cc1cc(CCl)c(O)c(CCl)c1.
What is the InChIKey of 2,6-bis(chloromethyl)-4-methylphenol?
The InChIKey is NUSAOAJCGJSAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,12H,4-5H2,1H3.
What are the key properties of 2,6-bis(chloromethyl)-4-methylphenol?
2,6-bis(chloromethyl)-4-methylphenol has a molecular weight of 205.08 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(chloromethyl)-4-methylphenol is sourced from PubChem (CID 22146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).