1-bromoethylbenzene

C8H9Br — CID 11454

IUPAC1-bromoethylbenzene
SMILESCC(Br)c1ccccc1
InChIInChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyCRRUGYDDEMGVDY-UHFFFAOYSA-N
MW185.06 g/mol
LogP3.14
Rot. Bonds1

About 1-bromoethylbenzene

1-bromoethylbenzene (PubChem CID 11454) has the molecular formula C8H9Br and a molecular weight of 185.06 g/mol. Its IUPAC name is 1-bromoethylbenzene.

Molecular Properties

Compound Name1-bromoethylbenzene
PubChem CID11454
Molecular FormulaC8H9Br
Molecular Weight185.06 g/mol
Exact Mass183.99
IUPAC Name1-bromoethylbenzene
SMILESCC(Br)c1ccccc1
InChIInChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyCRRUGYDDEMGVDY-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.06
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromoethylbenzene;isocyanic acid
CID 154983763
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
[(1R,2R)-1,2-dibromo-2-phenylethyl]benzene
CID 3010073
[(1S,2S)-1,2-dibromo-2-phenylethyl]benzene
CID 10969851
1-bromo-1-phenylpropan-2-amine
CID 12709385
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylbenzene?
The IUPAC name of 1-bromoethylbenzene (CID 11454) is 1-bromoethylbenzene.
What is the SMILES notation for 1-bromoethylbenzene?
The canonical SMILES for 1-bromoethylbenzene is CC(Br)c1ccccc1.
What is the InChIKey of 1-bromoethylbenzene?
The InChIKey is CRRUGYDDEMGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-bromoethylbenzene?
1-bromoethylbenzene has a molecular weight of 185.06 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylbenzene is sourced from PubChem (CID 11454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).