2-Benzothiazoleacetonitrile

C9H6N2SCAS 56278-50-3174.22 g/mol

Open in Covalent MOL file
NNS
Nitrile

Properties

Molecular formula
C9H6N2S
Molar mass
174.22 g/mol
Exact mass
174.0252 Da
Melting point
98–100 °C
logP
2.36Crippen estimate
Polar surface area
36.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 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+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
56278-50-3
SMILES
N#CCc1nc2ccccc2s1
InChIKey
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2

Weigh it out

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Names and synonyms

8 names
  • 2-(Cyanomethyl)benzothiazole
  • 2-Benzothiazolylacetonitrile
  • NSC 379416
  • 1,3-Benzothiazol-2-ylacetonitrile
  • 2-(Cyanomethyl)-1,3-benzothiazole
  • 2-(Benzothiazol-2-yl)acetonitrile
  • 2-(Benzo[d]thiazol-2-yl)acetonitrile
  • 2-(1,3-Benzothiazol-2-yl)acetonitrile

Work with 2-Benzothiazoleacetonitrile

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

2,2′-Methylenebis[benzothiazole]1945-78-463 % similar 2-(Bromomethyl)-1,3-benzothiazole106086-78-658 % similar (1,3-Benzothiazol-2-yl)methanol37859-42-058 % similar 2-(Chloromethyl)benzothiazole37859-43-158 % similar TCMTB21564-17-046 % similar 2-Fluorobenzothiazole1123-98-444 % similar 2-Methylbenzothiazole120-75-244 % similar Accelerator DM120-78-544 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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