5-Bromobenzo[B]thiophene

C8H5BrSCAS 4923-87-9213.09 g/mol

Open in Covalent MOL file
SBr
Aryl halide

Properties

Molecular formula
C8H5BrS
Molar mass
213.09 g/mol
Exact mass
211.9295 Da
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 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4923-87-9
SMILES
C1=CC2=C(C=CS2)C=C1Br
InChIKey
RDSIMGKJEYNNLF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrS/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5H

Weigh it out

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

Names and synonyms

1 names
  • 5-Bromo-1-benzothiophene

Work with 5-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

Benzo[1,2-B:4,5-B']dithiophene267-65-254 % similar 5-Methylbenzo[b]thiophene14315-14-152 % similar Benzo(b)thiophen-5-amine20532-28-952 % similar 5-Chlorobenzo(b)thiophene20532-33-652 % similar 2,6-Dibromonaphthalene13720-06-450 % similar 2,7-Dibromonaphthalene58556-75-548 % similar 2,8-Dibromodibenzothiophene31574-87-546 % similar 2,6-Dibromoanthracene186517-01-146 % 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 4-Bromobenzo[b]thiophene5118-13-8 2-Bromobenzo(b)thiophene5394-13-8 3-Bromo-1-benzothiophene7342-82-7

Elsewhere

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