Benzothiazole

C₇H₅NSCAS 95-16-9135.18 g/mol

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Properties

Molecular formula: C₇H₅NS
Molar mass: 135.18 g/mol
Exact mass: 135.0143 Da
Density: 1.246 g/mL (at 20 °C)
Melting point: 2 °C
Boiling point: 227–228 °C (at 765 Torr)
Water solubility: slightly soluble
logP: 2.30Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H301+H311 Toxic if swallowed or in contact with skin10.2% of notifiers
H301 Toxic if swallowed88.2% of notifiers
H302 Harmful if swallowed11.8% of notifiers
H311 Toxic in contact with skin88.3% of notifiers
H319 Causes serious eye irritation88.3% of notifiers
H332 Harmful if inhaled88.2% of notifiers

Aggregated from 1,775 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, P321, P330, P337+P317, P361+P364, P405, P501

Identifiers

CAS number

95-16-9

SMILES

c1ccc2scnc2c1

InChIKey

IOJUPLGTWVMSFF-UHFFFAOYSA-N

InChI

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

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Names and synonyms

6 names

Benzosulfonazole
1-Thia-3-azaindene
Vangard BT
NSC 8040
Benzo[d]thiazole
1,3-Benzothiazole

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 95-16-9. Each row opens the sheet with its composition and PDF.

Benzothiazole ≤ 100 %Fisher Scientific · 2025-12-18

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Work with Benzothiazole

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

Benzothiazol-5-amine1123-93-948 % similar 6-Bromo-1,3-benzothiazole53218-26-148 % similar 6-Benzothiazolamine533-30-248 % similar 5-Bromobenzothiazole768-11-648 % similar 7-Bromobenzothiazole767-70-446 % similar 4-Bromobenzo[d]thiazole767-68-045 % similar 6-Methoxybenzothiazole2942-13-444 % similar 1,3-Benzothiazole-6-sulfonyl chloride181124-40-340 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Phenyl isothiocyanate103-72-0 Benzisothiazole271-61-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia