2-(dibromomethyl)-1,3-benzothiazole

• ChemBase ID: 294587
• Molecular Formular: C8H5Br2NS
• Molecular Mass: 307.005
• Monoisotopic Mass: 304.85094417
• SMILES: BrC(c1nc2ccccc2s1)Br
• Canonical SMILES: BrC(c1nc2c(s1)cccc2)Br
• InChI: InChI=1S/C8H5Br2NS/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H
• InChIKey: JORKRGJRBZRWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibromomethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(dibromomethyl)-1,3-benzothiazole
• Synonyms: 2-(Dibromomethyl)benzo[d]thiazole

Database IDs

• PubChem SID: 180680118
• PubChem CID: 72183112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1580284
• LogD (pH = 7.4): 3.1580594
• Log P: 3.1580598
• Molar Refractivity: 57.1784 cm^3
• Polarizability: 23.053818 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%