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Molecule record

4-chloro-1-benzothiophene

C8H5ClS

168.65 g/mol

Loading structure

Molecular properties

Formula
C8H5ClS
Molar mass
168.65 g·mol−1
Exact mass
167.9800 Da
6
PubChem CID
12398605

Functional groups

Aromatic ring
Aryl halide

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • 4-chloro-benzo[b]thiophene
  • 4-chlorobenzo[b]-thiophene
  • 4-chlorobenzo[b]thiophene
  • 4-chlorobenzothiophene
  • 66490-33-3
  • 964-933-3
  • AC-29979
  • AKOS027325155
Show all 24 synonyms
  • Benzo[b]thiophene, 4-chloro-
  • Brexpiprazole Impurity 18
  • DA-39552
  • DTXCID70447160
  • DTXSID70496350
  • MFCD18451627
  • RR3694G4F3
  • RefChem:520756
  • SB14697
  • SCHEMBL29438175
  • SCHEMBL3816218
  • SCHEMBL4462961
  • SCHEMBL767071
  • SCHEMBL827532
  • YGYUMNQONHLLNC-UHFFFAOYSA-N
  • chlorobenzo[b]thiophene

Structure identifiers

Canonical SMILES
Clc1cccc2sccc12
Isomeric SMILES
C1=CC2=C(C=CS2)C(=C1)Cl
InChI
InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
InChIKey
YGYUMNQONHLLNC-UHFFFAOYSA-N
PubChem CID
12398605

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for 4-chloro-1-benzothiophene; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for 4-chloro-1-benzothiophene; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record