2,5-Dimethylbenzothiazole

C₉H₉NSCAS 95-26-1163.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₉NS
Molar mass: 163.24 g/mol
Exact mass: 163.0456 Da
Melting point: 172–173 °C
Boiling point: 142–146 °C (at 10 Torr)
logP: 2.91Crippen estimate
Polar surface area: 12.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation97.8% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H335 May cause respiratory irritation95.6% of notifiers

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

95-26-1

SMILES

Cc1ccc2sc(C)nc2c1

InChIKey

XHANCLXYCNTZMM-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

2 names

Benzothiazole, 2,5-dimethyl-
2,5-Dimethyl-1,3-benzothiazole

Work with 2,5-Dimethylbenzothiazole

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

2,6-Dimethylbenzothiazole2941-71-172 % similar 5-Chloro-2-methylbenzothiazole1006-99-163 % similar 5-Amino-2-methylbenzothiazole13382-43-963 % similar 5-Fluoro-2-methylbenzothiazole399-75-763 % similar 5-Bromo-2-methylbenzothiazole63837-11-663 % similar 2-Methyl-5-phenylbenzothiazole71215-89-961 % similar 5-Methoxy-2-methylbenzothiazole2941-69-759 % similar 2-Methylbenzothiazole120-75-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Dimethylphenyl isothiocyanate1539-20-4 4-Ethylphenyl isothiocyanate18856-63-8 2,5-Dimethylphenyl isothiocyanate19241-15-7 2-Isothiocyanato-1,3-dimethylbenzene19241-16-8 4-Isothiocyanato-1,2-dimethylbenzene19241-17-9 1-Ethyl-2-isothiocyanatobenzene19241-19-1 3-Ethylphenyl isothiocyanate19241-20-4 Phenethyl isothiocyanate2257-09-2

Elsewhere

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