1,3,5-trichloro-2-(chloromethyl)benzene

C7H4Cl4 — CID 14939

IUPAC1,3,5-trichloro-2-(chloromethyl)benzene
SMILESClCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
InChIKeyNJQRKFOZZUIMGW-UHFFFAOYSA-N
MW229.92 g/mol
LogP4.39
Rot. Bonds1

About 1,3,5-trichloro-2-(chloromethyl)benzene

1,3,5-trichloro-2-(chloromethyl)benzene (PubChem CID 14939) has the molecular formula C7H4Cl4 and a molecular weight of 229.92 g/mol. Its IUPAC name is 1,3,5-trichloro-2-(chloromethyl)benzene.

Molecular Properties

Compound Name1,3,5-trichloro-2-(chloromethyl)benzene
PubChem CID14939
Molecular FormulaC7H4Cl4
Molecular Weight229.92 g/mol
Exact Mass227.91
IUPAC Name1,3,5-trichloro-2-(chloromethyl)benzene
SMILESClCc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
InChIKeyNJQRKFOZZUIMGW-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.92
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,3,5-trichloro-2-(chloromethyl)benzene?
The IUPAC name of 1,3,5-trichloro-2-(chloromethyl)benzene (CID 14939) is 1,3,5-trichloro-2-(chloromethyl)benzene.
What is the SMILES notation for 1,3,5-trichloro-2-(chloromethyl)benzene?
The canonical SMILES for 1,3,5-trichloro-2-(chloromethyl)benzene is ClCc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1,3,5-trichloro-2-(chloromethyl)benzene?
The InChIKey is NJQRKFOZZUIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2.
What are the key properties of 1,3,5-trichloro-2-(chloromethyl)benzene?
1,3,5-trichloro-2-(chloromethyl)benzene has a molecular weight of 229.92 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-2-(chloromethyl)benzene is sourced from PubChem (CID 14939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).