1-(bromomethyl)-2-chlorobenzene

C7H6BrCl — CID 11905

IUPAC1-(bromomethyl)-2-chlorobenzene
SMILESClc1ccccc1CBr
InChIInChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKeyPURSZYWBIQIANP-UHFFFAOYSA-N
MW205.48 g/mol
LogP3.23
Rot. Bonds1

About 1-(bromomethyl)-2-chlorobenzene

1-(bromomethyl)-2-chlorobenzene (PubChem CID 11905) has the molecular formula C7H6BrCl and a molecular weight of 205.48 g/mol. Its IUPAC name is 1-(bromomethyl)-2-chlorobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-chlorobenzene
PubChem CID11905
Molecular FormulaC7H6BrCl
Molecular Weight205.48 g/mol
Exact Mass203.93
IUPAC Name1-(bromomethyl)-2-chlorobenzene
SMILESClc1ccccc1CBr
InChIInChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKeyPURSZYWBIQIANP-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.48
LogP ≤ 53.23
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-(bromomethyl)-2-chlorobenzene?
The IUPAC name of 1-(bromomethyl)-2-chlorobenzene (CID 11905) is 1-(bromomethyl)-2-chlorobenzene.
What is the SMILES notation for 1-(bromomethyl)-2-chlorobenzene?
The canonical SMILES for 1-(bromomethyl)-2-chlorobenzene is Clc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-chlorobenzene?
The InChIKey is PURSZYWBIQIANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrCl/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2.
What are the key properties of 1-(bromomethyl)-2-chlorobenzene?
1-(bromomethyl)-2-chlorobenzene has a molecular weight of 205.48 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-chlorobenzene is sourced from PubChem (CID 11905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).