4-chloro-2-(chloromethyl)-1-methylbenzene

C8H8Cl2 — CID 524355

IUPAC4-chloro-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(Cl)cc1CCl
InChIInChI=1S/C8H8Cl2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
InChIKeyJMGAFTBKTDKOHT-UHFFFAOYSA-N
MW175.06 g/mol
LogP3.39
Rot. Bonds1

About 4-chloro-2-(chloromethyl)-1-methylbenzene

4-chloro-2-(chloromethyl)-1-methylbenzene (PubChem CID 524355) has the molecular formula C8H8Cl2 and a molecular weight of 175.06 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-methylbenzene
PubChem CID524355
Molecular FormulaC8H8Cl2
Molecular Weight175.06 g/mol
Exact Mass174.00
IUPAC Name4-chloro-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(Cl)cc1CCl
InChIInChI=1S/C8H8Cl2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
InChIKeyJMGAFTBKTDKOHT-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.06
LogP ≤ 53.39
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 4-chloro-2-(chloromethyl)-1-methylbenzene?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-methylbenzene (CID 524355) is 4-chloro-2-(chloromethyl)-1-methylbenzene.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-methylbenzene?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-methylbenzene is Cc1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-methylbenzene?
The InChIKey is JMGAFTBKTDKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-methylbenzene?
4-chloro-2-(chloromethyl)-1-methylbenzene has a molecular weight of 175.06 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-methylbenzene is sourced from PubChem (CID 524355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).