1-bromo-4-ethylbenzene

C8H8Br- — CID 20805498

IUPAC1-bromo-4-ethylbenzene
SMILES[CH2-]Cc1ccc(Br)cc1
InChIInChI=1S/C8H8Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,1-2H2/q-1
InChIKeyXIYJCYSXOXZPRK-UHFFFAOYSA-N
MW184.06 g/mol
LogP2.83
Rot. Bonds1

About 1-bromo-4-ethylbenzene

1-bromo-4-ethylbenzene (PubChem CID 20805498) has the molecular formula C8H8Br- and a molecular weight of 184.06 g/mol. Its IUPAC name is 1-bromo-4-ethylbenzene.

Molecular Properties

Compound Name1-bromo-4-ethylbenzene
PubChem CID20805498
Molecular FormulaC8H8Br-
Molecular Weight184.06 g/mol
Exact Mass182.98
IUPAC Name1-bromo-4-ethylbenzene
SMILES[CH2-]Cc1ccc(Br)cc1
InChIInChI=1S/C8H8Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,1-2H2/q-1
InChIKeyXIYJCYSXOXZPRK-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.06
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethylbenzene?
The IUPAC name of 1-bromo-4-ethylbenzene (CID 20805498) is 1-bromo-4-ethylbenzene.
What is the SMILES notation for 1-bromo-4-ethylbenzene?
The canonical SMILES for 1-bromo-4-ethylbenzene is [CH2-]Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-ethylbenzene?
The InChIKey is XIYJCYSXOXZPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,1-2H2/q-1.
What are the key properties of 1-bromo-4-ethylbenzene?
1-bromo-4-ethylbenzene has a molecular weight of 184.06 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethylbenzene is sourced from PubChem (CID 20805498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).