1,2,3-benzothiadiazol-7-yl(methylsulfanyl)methanone

• ChemBase ID: 125613
• Molecular Formular: C8H6N2OS2
• Molecular Mass: 210.27604
• Monoisotopic Mass: 209.99215482
• SMILES: CSC(=O)c1cccc2nnsc12
• Canonical SMILES: CSC(=O)c1cccc2c1snn2
• InChI: InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
• InChIKey: UELITFHSCLAHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazol-7-yl(methylsulfanyl)methanone
• IUPAC Systematic name: 1,2,3-Benzothiadiazol-7-yl(methylsulfanyl)methanone
• IUPAC Traditional name: acibenzolar-S-methyl
• Synonyms: Acibenzolar-S-methyl; S-Methyl-1,2,3-benzothiadiazole-7-carbothioate; Acibenzolar-S-methyl; S-甲基苯并[1,2,3]噻二唑-7-硫代甲酸酯; 阿拉酸式苯-S-甲基

Database IDs

• CAS Number: 135158-54-2
• EC Number: 420-050-0
• MDL Number: MFCD16656987
• PubChem SID: 162219963
• PubChem CID: 86412
• CHEBI ID: 447123
• CHEMBL: 425055
• Chemspider ID: 77928
• MeSH Name: S-methyl+benzo(1,2,3)thiadiazole-7-carbothioate
• Wikipedia Title: Acibenzolar-S-methyl

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.801523
• LogD (pH = 7.4): 2.801523
• Log P: 2.801523
• Molar Refractivity: 54.5393 cm^3
• Polarizability: 21.634834 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 7.7 mg dm^-3 in water
• Apperance: Pale, light orange, opaque crystals
• Melting Point: 133°C
• Partition Coefficient: 2.741

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43-50/53
• Safety Statements: 24/25-37-46-59-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335-H410
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H6N2OS2

DETAILS

Sigma Aldrich - 32820

Legal Information
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