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6-Methoxy-4-methyl-2(3H)-benzothiazolone

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  • Name 6-Methoxy-4-methyl-2(3H)-benzothiazolone
  • EINECSN/A
  • CAS No. 80689-16-3
  • Density1.294g/cm3
  • PSA70.33000
  • LogP1.90660
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC9H9NO2S
  • Boiling PointN/A
  • Molecular Weight195.24
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 80689-16-3 (6-Methoxy-4-methyl-2(3H)-benzothiazolone)
  • Hazard SymbolsN/A
  • SynonymsN/A

6-Methoxy-4-methyl-2(3H)-benzothiazolone Specification

The 6-Methoxy-4-methyl-2(3H)-benzothiazolone, with CAS registry number 80689-16-3, belongs to the following product categories: Benzothiazole. It has the systematic name of 6-methoxy-4-methyl-1,3-benzothiazol-2(3H)-one. And its IUPAC name is 6-methoxy-4-methyl-3H-1,3-benzothiazol-2-one.

Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.71; (6)ACD/BCF (pH 7.4): 24.66; (7)ACD/KOC (pH 5.5): 345.67; (8)ACD/KOC (pH 7.4): 344.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 52.34 cm3; (15)Molar Volume: 150.8 cm3; (16)Polarizability: 20.75×10-24cm3; (17)Surface Tension: 47.1 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Sc1cc(OC)cc(c1N2)C
(2)InChI: InChI=1/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: SOZONSXBIDNNRB-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
(5)Std. InChIKey: SOZONSXBIDNNRB-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 9gm/kg (9000mg/kg)   European Patent Application. Vol. #39818,
rat LD50 oral 7580mg/kg (7580mg/kg)   German Offenlegungsschrift Patent Document. Vol. #3345702,

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