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

C8H8BrCl — CID 12853096

IUPAC4-bromo-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(Br)cc1CCl
InChIInChI=1S/C8H8BrCl/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5H2,1H3
InChIKeyVGCLTQUMFLQQQU-UHFFFAOYSA-N
MW219.51 g/mol
LogP3.50
Rot. Bonds1

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

4-bromo-2-(chloromethyl)-1-methylbenzene (PubChem CID 12853096) has the molecular formula C8H8BrCl and a molecular weight of 219.51 g/mol. Its IUPAC name is 4-bromo-2-(chloromethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(chloromethyl)-1-methylbenzene
PubChem CID12853096
Molecular FormulaC8H8BrCl
Molecular Weight219.51 g/mol
Exact Mass217.95
IUPAC Name4-bromo-2-(chloromethyl)-1-methylbenzene
SMILESCc1ccc(Br)cc1CCl
InChIInChI=1S/C8H8BrCl/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5H2,1H3
InChIKeyVGCLTQUMFLQQQU-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.51
LogP ≤ 53.50
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-bromo-2-(chloromethyl)-1-methylbenzene?
The IUPAC name of 4-bromo-2-(chloromethyl)-1-methylbenzene (CID 12853096) is 4-bromo-2-(chloromethyl)-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(chloromethyl)-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(chloromethyl)-1-methylbenzene is Cc1ccc(Br)cc1CCl.
What is the InChIKey of 4-bromo-2-(chloromethyl)-1-methylbenzene?
The InChIKey is VGCLTQUMFLQQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(chloromethyl)-1-methylbenzene?
4-bromo-2-(chloromethyl)-1-methylbenzene has a molecular weight of 219.51 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(chloromethyl)-1-methylbenzene is sourced from PubChem (CID 12853096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).