2-bromo-6-(trifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 287889
• Molecular Formular: C8H3BrF3NS
• Molecular Mass: 282.0803296
• Monoisotopic Mass: 280.91216676
• SMILES: FC(c1ccc2nc(Br)sc2c1)(F)F
• Canonical SMILES: Brc1nc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C8H3BrF3NS/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H
• InChIKey: RFNZUTHSKMWKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-Bromo-6-(trifluoromethyl)benzo[d]thiazole

Database IDs

• CAS Number: 898748-23-7
• MDL Number: MFCD08459023
• PubChem SID: 180673420
• PubChem CID: 24728953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.055385
• LogD (pH = 7.4): 4.0553875
• Log P: 4.0553875
• Molar Refractivity: 50.7272 cm^3
• Polarizability: 19.947447 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%