5-Bromo-3-methylisothiazole

Base Information

• Chemical Name: 5-Bromo-3-methylisothiazole
• CAS No.: 20493-60-1
• Molecular Formula: C4H4BrNS
• Molecular Weight: 178.052
• Hs Code.: 2934999090
• European Community (EC) Number: 692-213-6
• DSSTox Substance ID: DTXSID70344988
• Nikkaji Number: J139.730C
• Wikidata: Q72447303
• Mol file: 20493-60-1.mol

Synonyms:5-Bromo-3-methylisothiazole;20493-60-1;5-Bromo-3-methyl-isothiazole;5-bromo-3-methyl-1,2-thiazole;Isothiazole, 5-bromo-3-methyl-;MFCD01318949;SodiumPerborateMonohydrate;SCHEMBL2028343;DTXSID70344988;AKOS006282032;AS-5512;SB35198;5-bromo-3-methyl-isothiazole, AldrichCPR;BB 0256879;CS-0136608;FT-0650962;EN300-67299;A814605;J-013357;J-517037

Chemical Property of 5-Bromo-3-methylisothiazole

Chemical Property:

• Vapor Pressure: 28.9mmHg at 25°C
• Refractive Index: 1.588
• Boiling Point: 109.6 °C at 760 mmHg
• PKA: 3.19±0.10(Predicted)
• Flash Point: 20.1 °C
• PSA: 41.13000
• Density: 1.702 g/cm³
• LogP: 2.21400
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 176.92478
• Heavy Atom Count: 7
• Complexity: 68.7

Purity/Quality:

99% ^*data from raw suppliers

5-Bromo-3-methyl-isothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NSC(=C1)Br
• Uses: 5-Bromo-3-methyl-isothiazole is a reagent used in the synthesis of bioisotere derivatives as new MMP12 inhibitors which play a role in aneurysm occurrence. Also used to synthesize γ-secratase modulators.