1-chloroethylbenzene

C8H9Cl — CID 12648

IUPAC1-chloroethylbenzene
SMILESCC(Cl)c1ccccc1
InChIInChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGTLWADFFABIGAE-UHFFFAOYSA-N
MW140.61 g/mol
LogP2.99
Rot. Bonds1

About 1-chloroethylbenzene

1-chloroethylbenzene (PubChem CID 12648) has the molecular formula C8H9Cl and a molecular weight of 140.61 g/mol. Its IUPAC name is 1-chloroethylbenzene.

Molecular Properties

Compound Name1-chloroethylbenzene
PubChem CID12648
Molecular FormulaC8H9Cl
Molecular Weight140.61 g/mol
Exact Mass140.04
IUPAC Name1-chloroethylbenzene
SMILESCC(Cl)c1ccccc1
InChIInChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGTLWADFFABIGAE-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.61
LogP ≤ 52.99
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-chloroethylbenzene?
The IUPAC name of 1-chloroethylbenzene (CID 12648) is 1-chloroethylbenzene.
What is the SMILES notation for 1-chloroethylbenzene?
The canonical SMILES for 1-chloroethylbenzene is CC(Cl)c1ccccc1.
What is the InChIKey of 1-chloroethylbenzene?
The InChIKey is GTLWADFFABIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 1-chloroethylbenzene?
1-chloroethylbenzene has a molecular weight of 140.61 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethylbenzene is sourced from PubChem (CID 12648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).