1-bromo-3-(2-chloroethyl)benzene

C8H8BrCl — CID 14361217

IUPAC1-bromo-3-(2-chloroethyl)benzene
SMILESClCCc1cccc(Br)c1
InChIInChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5H2
InChIKeyWGJAYACACWILMG-UHFFFAOYSA-N
MW219.51 g/mol
LogP3.23
Rot. Bonds2

About 1-bromo-3-(2-chloroethyl)benzene

1-bromo-3-(2-chloroethyl)benzene (PubChem CID 14361217) has the molecular formula C8H8BrCl and a molecular weight of 219.51 g/mol. Its IUPAC name is 1-bromo-3-(2-chloroethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(2-chloroethyl)benzene
PubChem CID14361217
Molecular FormulaC8H8BrCl
Molecular Weight219.51 g/mol
Exact Mass217.95
IUPAC Name1-bromo-3-(2-chloroethyl)benzene
SMILESClCCc1cccc(Br)c1
InChIInChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5H2
InChIKeyWGJAYACACWILMG-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.51
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-bromo-3-(2-chloroethyl)benzene?
The IUPAC name of 1-bromo-3-(2-chloroethyl)benzene (CID 14361217) is 1-bromo-3-(2-chloroethyl)benzene.
What is the SMILES notation for 1-bromo-3-(2-chloroethyl)benzene?
The canonical SMILES for 1-bromo-3-(2-chloroethyl)benzene is ClCCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(2-chloroethyl)benzene?
The InChIKey is WGJAYACACWILMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrCl/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5H2.
What are the key properties of 1-bromo-3-(2-chloroethyl)benzene?
1-bromo-3-(2-chloroethyl)benzene has a molecular weight of 219.51 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(2-chloroethyl)benzene is sourced from PubChem (CID 14361217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).