3-Bromo-2-thiophenecarbonitrile

C₅H₂BrNSCAS 18791-98-5188.04 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
Melting point: 50 °C
logP: 2.38Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18791-98-5

SMILES

N#Cc1sccc1Br

InChIKey

RNIRKEQGYHHNSE-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

2-Thiophenecarbonitrile, 3-bromo-
3-Bromo-2-cyanothiophene
2-Cyano-3-bromothiophene

Work with 3-Bromo-2-thiophenecarbonitrile

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

2,3-Dibromothiophene3140-93-044 % similar 2-Bromobenzonitrile2042-37-743 % similar 2-Aminothiophene-3-carbonitrile4651-82-538 % similar 2-Amino-3-bromobenzonitrile114344-60-435 % similar 4-Bromo-3-pyridinecarbonitrile154237-70-435 % similar 4-Bromobenzo[B]thiophene5118-13-834 % similar 4-Bromo-3-fluorobenzonitrile133059-44-634 % similar 3-Bromo-4-hydroxybenzonitrile2315-86-834 % similar

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

Same formula

4-Bromo-2-cyanothiophene18791-99-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook