4-Bromo-2-cyanothiophene

C₅H₂BrNSCAS 18791-99-6188.04 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₅H₂BrNS
Molar mass: 188.04 g/mol
Exact mass: 186.9091 Da
logP: 2.38Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H302+H332 Harmful if swallowed or if inhaled90.5% of notifiers
H302 Harmful if swallowed97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage90.5% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18791-99-6

SMILES

N#Cc1cc(Br)cs1

InChIKey

DJYVXBJLHPKUKS-UHFFFAOYSA-N

InChI

InChI=1S/C5H2BrNS/c6-4-1-5(2-7)8-3-4/h1,3H

Weigh it out

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

Names and synonyms

5 names

2-Thiophenecarbonitrile, 4-bromo-
4-Bromo-2-thiophenecarbonitrile
2-Cyano-4-bromothiophene
3-Bromo-5-cyanothiophene
4-Bromothiophene-2-carbonitrile

Work with 4-Bromo-2-cyanothiophene

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

2,4-Dibromothiophene3140-92-944 % similar 5-Bromobenzene-1,3-dicarbonitrile160892-07-943 % similar 3,5-Dibromobenzonitrile97165-77-043 % similar 4-Bromo-2-methylthiophene29421-92-941 % similar 4-Bromo-2-thiophenecarboxaldehyde18791-75-839 % similar 4-Bromophthalonitrile70484-01-439 % similar 4-Bromo-2-hydroxybenzonitrile288067-35-638 % similar 5-Bromo-2-hydroxybenzonitrile40530-18-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromo-2-thiophenecarbonitrile18791-98-5 5-Bromothiophene-2-carbonitrile2160-62-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook