1-(2-bromoethynyl)-4-chlorobenzene

C8H4BrCl — CID 640390

IUPAC1-(2-bromoethynyl)-4-chlorobenzene
SMILESClc1ccc(C#CBr)cc1
InChIInChI=1S/C8H4BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyMWLDFOCAVDOKBW-UHFFFAOYSA-N
MW215.48 g/mol
LogP3.04
Rot. Bonds

About 1-(2-bromoethynyl)-4-chlorobenzene

1-(2-bromoethynyl)-4-chlorobenzene (PubChem CID 640390) has the molecular formula C8H4BrCl and a molecular weight of 215.48 g/mol. Its IUPAC name is 1-(2-bromoethynyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromoethynyl)-4-chlorobenzene
PubChem CID640390
Molecular FormulaC8H4BrCl
Molecular Weight215.48 g/mol
Exact Mass213.92
IUPAC Name1-(2-bromoethynyl)-4-chlorobenzene
SMILESClc1ccc(C#CBr)cc1
InChIInChI=1S/C8H4BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H
InChIKeyMWLDFOCAVDOKBW-UHFFFAOYSA-N
XLogP3.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethynyl)-4-chlorobenzene?
The IUPAC name of 1-(2-bromoethynyl)-4-chlorobenzene (CID 640390) is 1-(2-bromoethynyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-bromoethynyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-bromoethynyl)-4-chlorobenzene is Clc1ccc(C#CBr)cc1.
What is the InChIKey of 1-(2-bromoethynyl)-4-chlorobenzene?
The InChIKey is MWLDFOCAVDOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl/c9-6-5-7-1-3-8(10)4-2-7/h1-4H.
What are the key properties of 1-(2-bromoethynyl)-4-chlorobenzene?
1-(2-bromoethynyl)-4-chlorobenzene has a molecular weight of 215.48 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethynyl)-4-chlorobenzene is sourced from PubChem (CID 640390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).