2-bromo-4-fluoro-1,3-benzothiazole

• ChemBase ID: 812692
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: c12sc(nc1c(ccc2)F)Br
• Canonical SMILES: Brc1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C7H3BrFNS/c8-7-10-6-4(9)2-1-3-5(6)11-7/h1-3H
• InChIKey: JLDVXRWNVDMWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-4-fluoro-1,3-benzothiazole
• Synonyms: 2-BROMO-4-FLUORO-BENZOTHIAZOLE

Database IDs

• CAS Number: 887580-83-8

CALCULATED PROPERTIES

• Polarizability: 18.303917 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3202407
• LogD (pH = 7.4): 3.3202407
• Log P: 3.3202407
• Molar Refractivity: 44.9699 cm^3

PROPERTIES

Product Information

• Purity: 98%