2-Bromobenzo(b)thiophene

C8H5BrSCAS 5394-13-8213.09 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 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
5394-13-8
SMILES
C1=CC=C2C(=C1)C=C(S2)Br
InChIKey
WIFMYMXKTAVDSQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H

Weigh it out

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

Names and synonyms

1 names
  • 2-Bromobenzo[B]thiophene

Work with 2-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

2,5-Dibromothieno(3,2-b)thiophene25121-87-352 % similar 2-Methylbenzothiophene1195-14-850 % similar Benzo[b]thiophene-2-methanol17890-56-145 % similar 1-Benzothiophene-2-carbaldehyde3541-37-545 % similar Benzo[B]thien-2-ylboronic acid98437-23-145 % similar 2-Acetylbenzothiophene22720-75-841 % similar Benzo[B]thiophene-2-carbonyl chloride39827-11-741 % similar Benzo[b]thiophene-2-carboxylic acid6314-28-941 % 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 4-Bromobenzo[b]thiophene5118-13-8 3-Bromo-1-benzothiophene7342-82-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook