CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Yellow liquid with an unpleasant odor; [Acros Organics MSDS] |
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Vapor Pressure | 0.00026 [mmHg] |
Collision Cross Section | 131.32 Ų [M+H]+ |
Kovats Retention Index | 1589 272.73 273.74 |
Chemical Classes | Nitrogen Compounds -> Thiazoles |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
Molecular Weight | 181.3 g/mol |
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XLogP3 | 3.1 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 1 |
Exact Mass | 181.00199157 g/mol |
Monoisotopic Mass | 181.00199157 g/mol |
Topological Polar Surface Area | 66.4 Ų |
Heavy Atom Count | 11 |
Formal Charge | 0 |
Complexity | 140 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-methylthio-1,3-benzothiazole is an organic sulfide that is the methyl thioether of 1,3-benzothiazole-2-thiol. It has a role as an aryl hydrocarbon receptor agonist and a xenobiotic metabolite. It is a member of benzothiazoles and a methyl sulfide. It derives from a hydride of a benzothiazole.