2-bromoethylbenzene

C8H9Br — CID 7666

IUPAC2-bromoethylbenzene
SMILESBrCCc1ccccc1
InChIInChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWMPPDTMATNBGJN-UHFFFAOYSA-N
MW185.06 g/mol
LogP2.62
Rot. Bonds2

About 2-bromoethylbenzene

2-bromoethylbenzene (PubChem CID 7666) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 2-bromoethylbenzene.

Molecular Properties

Compound Name2-bromoethylbenzene
PubChem CID7666
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name2-bromoethylbenzene
SMILESBrCCc1ccccc1
InChIInChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWMPPDTMATNBGJN-UHFFFAOYSA-N
XLogP2.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 52.62
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 2-bromoethylbenzene?
The IUPAC name of 2-bromoethylbenzene (CID 7666) is 2-bromoethylbenzene.
What is the SMILES notation for 2-bromoethylbenzene?
The canonical SMILES for 2-bromoethylbenzene is BrCCc1ccccc1.
What is the InChIKey of 2-bromoethylbenzene?
The InChIKey is WMPPDTMATNBGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-bromoethylbenzene?
2-bromoethylbenzene has a molecular weight of 185.06 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethylbenzene is sourced from PubChem (CID 7666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).