2-Thiopheneacetonitrile
Properties
- Molecular formula
- C6H5NS
- Molar mass
- 123.17 g/mol
- Exact mass
- 123.0143 Da
- Density
- 1.153 g/mL (at 25 °C)
- Melting point
- 50–51 °C
- Boiling point
- 115–120 °C
- logP
- 1.81Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H301 Toxic if swallowed69.9% of notifiers
- H302 Harmful if swallowed30.1% of notifiers
- H312 Harmful in contact with skin29.4% of notifiers
- H315 Causes skin irritation31.4% of notifiers
- H319 Causes serious eye irritation31.4% of notifiers
- H330 Fatal if inhaled68.6% of notifiers
- H332 Harmful if inhaled29.4% of notifiers
- H335 May cause respiratory irritation28.1% of notifiers
- H412 Harmful to aquatic life with long lasting effects68% of notifiers
Aggregated from 153 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
20893-30-5SMILES
N#CCc1cccs1InChIKey
CLSHQIDDCJTHAJ-UHFFFAOYSA-NInChI
InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 2-Thienylacetonitrile
- 2-(Cyanomethyl)thiophene
- 2-(Thien-2-yl)acetonitrile
- 2-(Thiophen-2-yl)acetonitrile
Work with 2-Thiopheneacetonitrile
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-Thiophenemethanamine27757-85-346 % similar
2-Thiophenemethanethiol6258-63-546 % similar
2-Thiophenemethanol636-72-646 % similar
2-chloromethylThiophene765-50-446 % similar
2-Ethylthiophene872-55-946 % similar
o-Phenylenediacetonitrile613-23-046 % similar
1,2-Benzenediacetonitrile613-73-046 % similar
Benzyl cyanide140-29-444 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.