Acibenzolar-S-methyl

C₈H₆N₂OS₂CAS 135158-54-2210.27 g/mol

Open in Covalent MOL file

Sulfide

Properties

Molecular formula: C₈H₆N₂OS₂
Molar mass: 210.27 g/mol
Exact mass: 209.9922 Da
Melting point: 132.9 °C
Boiling point: 267 °C
Water solubility: 7.7 mg/L
logP: 2.19Crippen estimate
Polar surface area: 42.9 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritationSkin corrosion/irritation
H317 May cause an allergic skin reactionSensitization, Skin
H319 Causes serious eye irritationSerious eye damage/eye irritation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 016-083-00-1), via PubChem.

Precautionary statements

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

135158-54-2

SMILES

CSC(=O)c1cccc2nnsc12

InChIKey

UELITFHSCLAHKR-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C8H7N2OS2 210.9994

[M + Na]+

[M + Na]+ Calcd for C8H6N2NaOS2 232.9814

[M − H]−

[M − H]− Calcd for C8H5N2OS2 208.9849

Elemental analysis

Anal. Calcd for C8H6N2OS2: C, 45.70; H, 2.88; N, 13.32; S, 30.49.

Weigh it out

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

Names and synonyms

13 names · show all

1,2,3-Benzothiadiazole-7-carbothioic acid, S-methyl ester
CGA 245704
Actigard
Benzothiadiazole
BTH
Bendicar
Bion
Bion (pesticide)
BTH (agrochemical)
Bion 50WG
Bion 49
Actigard AM 87
Bion 500WG

Work with Acibenzolar-S-methyl

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

Methyl 2-thiofuroate13679-61-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia