1,3-Benzothiazole-2-carbaldehyde

C₈H₅NOSCAS 6639-57-2163.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₅NOS
Molar mass: 163.19 g/mol
Exact mass: 163.0092 Da
logP: 2.11Crippen estimate
Polar surface area: 30.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed84.8% of notifiers
H315 Causes skin irritation15.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84.8% of notifiers
H335 May cause respiratory irritation13% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

6639-57-2

SMILES

C1=CC=C2C(=C1)N=C(S2)C=O

InChIKey

RHKPJTFLRQNNGJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-5H

Weigh it out

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

Names and synonyms

1 names

Benzothiazole-2-carboxaldehyde

Work with 1,3-Benzothiazole-2-carbaldehyde

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

Zinc 2-mercaptobenzothiazole155-04-447 % similar 2-Mercaptobenzothiazole sodium salt2492-26-447 % similar 2-Fluorobenzothiazole1123-98-447 % similar 2-Methylbenzothiazole120-75-247 % similar Accelerator DM120-78-547 % similar Mercaptobenzothiazole149-30-447 % similar 2,2′-Methylenebis[benzothiazole]1945-78-447 % similar 2-Bromobenzothiazole2516-40-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzoyl isothiocyanate532-55-8

Elsewhere

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