4-Bromobenzo[b]thiophene

C8H5BrSCAS 5118-13-8213.09 g/mol

Open in Covalent MOL file
BrS
Aryl halide

Properties

Molecular formula
C8H5BrS
Molar mass
213.09 g/mol
Exact mass
211.9295 Da
Boiling point
144 °C (at 20 Torr)
logP
3.66Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5118-13-8
SMILES
Brc1cccc2sccc12
InChIKey
QPBSEYFVZDMBFW-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • Benzo[b]thiophene, 4-bromo-
  • 4-Bromo-1-benzothiophene

Work with 4-Bromobenzo[b]thiophene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-1-benzothiophene66490-33-356 % similar 4-Hydroxybenzothiophene3610-02-454 % similar 3,3'-Dibromo-2,2'-bithiophene51751-44-148 % similar 1,5-Dibromonaphthalene7351-74-848 % similar 4-Bromodibenzothiophene97511-05-243 % similar 3-Bromo-2-chlorothiophene40032-73-343 % similar 1-Bromodibenzothiophene65642-94-642 % similar 4-Bromobenzo[d]thiazole767-68-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Bromo-benzo[B]thiophene1423-61-6 6-Bromobenzo[b]thiophene17347-32-9 5-Bromobenzo[B]thiophene4923-87-9 2-Bromobenzo(b)thiophene5394-13-8 3-Bromo-1-benzothiophene7342-82-7

Elsewhere

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