2-Thiophenecarbonitrile
Properties
- Molecular formula
- C5H3NS
- Molar mass
- 109.15 g/mol
- Exact mass
- 108.9986 Da
- Density
- 1.18 g/mL (at 16 °C)
- Melting point
- 125–134 °C (decomposes)
- Boiling point
- 192 °C
- logP
- 1.62Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H226 Flammable liquid and vapor92% of notifiers
- H301 Toxic if swallowed10% of notifiers
- H302 Harmful if swallowed88% of notifiers
- H312 Harmful in contact with skin12% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage88% of notifiers
- H319 Causes serious eye irritation12% of notifiers
- H332 Harmful if inhaled12% of notifiers
- H335 May cause respiratory irritation90% of notifiers
Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
1003-31-2SMILES
N#Cc1cccs1InChIKey
CUPOOAWTRIURFT-UHFFFAOYSA-NInChI
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3HWeigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 2-Cyanothiophene
- 2-Thienonitrile
- 2-Thienylcarbonitrile
- Thiopheno-2-carbonitrile
- 2-Thiophenenitrile
Work with 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Ethynylthiophene4298-52-652 % similar
2-Thiopheneacetonitrile20893-30-541 % similar
2,2′-Bithiophene492-97-739 % similar
Phthalonitrile91-15-639 % similar
5-Bromothiophene-2-carbonitrile2160-62-538 % similar
5-Chloro-2-thiophenecarbonitrile50478-16-538 % similar
Benzonitrile100-47-038 % similar
2-Phenylthiophene825-55-837 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.