2-(bromodifluoromethyl)-1,3-benzothiazole

• ChemBase ID: 798950
• Molecular Formular: C8H4BrF2NS
• Molecular Mass: 264.0898664
• Monoisotopic Mass: 262.92158857
• SMILES: c12sc(nc1cccc2)C(F)(F)Br
• Canonical SMILES: FC(c1nc2c(s1)cccc2)(Br)F
• InChI: InChI=1S/C8H4BrF2NS/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H
• InChIKey: QCBOHSNZPINPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromodifluoromethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(bromodifluoromethyl)-1,3-benzothiazole
• Synonyms: 2-(bromodifluoromethyl)-benzothiazole

Database IDs

• CAS Number: 235781-28-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7259228
• LogD (pH = 7.4): 3.7259245
• Log P: 3.7259245
• Molar Refractivity: 50.2229 cm^3
• Polarizability: 19.889225 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%