2-bromo-6-methoxy-1,3-benzothiazole

• ChemBase ID: 66700
• Molecular Formular: C8H6BrNOS
• Molecular Mass: 244.10834
• Monoisotopic Mass: 242.93534682
• SMILES: s1c(nc2c1cc(cc2)OC)Br
• Canonical SMILES: COc1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C8H6BrNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3
• InChIKey: YNONWDJSSPJFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methoxy-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-6-methoxy-1,3-benzothiazole
• Synonyms: 2-Bromo-6-methoxybenzothiazole

Database IDs

• CAS Number: 2941-58-4
• MDL Number: MFCD08459026
• PubChem SID: 162032437
• PubChem CID: 11218765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0198636
• LogD (pH = 7.4): 3.0198677
• Log P: 3.0198677
• Molar Refractivity: 51.2167 cm^3
• Polarizability: 21.033176 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%