5-bromo-1,3-benzothiazole-2-carbaldehyde

• ChemBase ID: 811066
• Molecular Formular: C8H4BrNOS
• Molecular Mass: 242.09246
• Monoisotopic Mass: 240.91969675
• SMILES: c12sc(nc1cc(cc2)Br)C=O
• Canonical SMILES: O=Cc1nc2c(s1)ccc(c2)Br
• InChI: InChI=1S/C8H4BrNOS/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-4H
• InChIKey: NQPMLGVPEPOVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-benzothiazole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1,3-benzothiazole-2-carbaldehyde
• Synonyms: 5-BROMO-BENZOTHIAZOLE-2-CARBALDEHYDE

Database IDs

• CAS Number: 885279-64-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2609632
• LogD (pH = 7.4): 3.2609644
• Log P: 3.2609644
• Molar Refractivity: 50.7995 cm^3
• Polarizability: 20.363205 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%