1-(bromomethyl)-3-chloro-2-methylbenzene

C8H8BrCl — CID 10513091

IUPAC1-(bromomethyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1CBr
InChIInChI=1S/C8H8BrCl/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyORGIHYDPMFXTEZ-UHFFFAOYSA-N
MW219.51 g/mol
LogP3.54
Rot. Bonds1

About 1-(bromomethyl)-3-chloro-2-methylbenzene

1-(bromomethyl)-3-chloro-2-methylbenzene (PubChem CID 10513091) has the molecular formula C8H8BrCl and a molecular weight of 219.51 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-methylbenzene
PubChem CID10513091
Molecular FormulaC8H8BrCl
Molecular Weight219.51 g/mol
Exact Mass217.95
IUPAC Name1-(bromomethyl)-3-chloro-2-methylbenzene
SMILESCc1c(Cl)cccc1CBr
InChIInChI=1S/C8H8BrCl/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3
InChIKeyORGIHYDPMFXTEZ-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-3-chloro-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-methylbenzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-methylbenzene (CID 10513091) is 1-(bromomethyl)-3-chloro-2-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-methylbenzene is Cc1c(Cl)cccc1CBr.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-methylbenzene?
The InChIKey is ORGIHYDPMFXTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl/c1-6-7(5-9)3-2-4-8(6)10/h2-4H,5H2,1H3.
What are the key properties of 1-(bromomethyl)-3-chloro-2-methylbenzene?
1-(bromomethyl)-3-chloro-2-methylbenzene has a molecular weight of 219.51 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-methylbenzene is sourced from PubChem (CID 10513091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).