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

• ChemBase ID: 287882
• Molecular Formular: C8H3BrN2S
• Molecular Mass: 239.09182
• Monoisotopic Mass: 237.92003111
• SMILES: N#Cc1ccc2nc(Br)sc2c1
• Canonical SMILES: N#Cc1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C8H3BrN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
• InChIKey: KFWDPZBAVFCLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 2-bromo-1,3-benzothiazole-6-carbonitrile
• Synonyms: 2-Bromobenzo[d]thiazole-6-carbonitrile

Database IDs

• CAS Number: 864265-77-0
• MDL Number: MFCD09965553
• PubChem SID: 180673413
• PubChem CID: 25258834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0336337
• LogD (pH = 7.4): 3.0336351
• Log P: 3.0336351
• Molar Refractivity: 50.4751 cm^3
• Polarizability: 20.349716 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%