3-Bromodibenzo(b,d)thiophene

C₁₂H₇BrSCAS 97511-04-1263.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₇BrS
Molar mass: 263.15 g/mol
Exact mass: 261.9452 Da
logP: 4.82Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

97511-04-1

SMILES

C1=CC=C2C(=C1)C3=C(S2)C=C(C=C3)Br

InChIKey

FDPBPKDNWCZVQR-UHFFFAOYSA-N

InChI

InChI=1S/C12H7BrS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H

Weigh it out

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

Names and synonyms

1 names

3-Bromodibenzo[B,D]thiophene

Work with 3-Bromodibenzo(b,d)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

3,7-Dibromodibenzo(b,d)thiophene83834-10-079 % similar 2-Bromo-10-thiaxanthenone20077-10-561 % similar 2,8-Dibromodibenzothiophene31574-87-559 % similar Dibenzothiophene132-65-058 % similar 2-Bromobenzo[9,10]phenanthrene19111-87-656 % similar 2,7-Dibromotriphenylene888041-37-056 % similar 3-Dibenzothiophenamine25288-76-055 % similar 4-(3-Bromophenyl)dibenzo[b,d]thiophene1084334-28-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Bromodibenzothiophene22439-61-8 1-Bromodibenzothiophene65642-94-6 4-Bromodibenzothiophene97511-05-2

Elsewhere

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