2,5-dibromo-1,3-benzothiazole

• ChemBase ID: 69719
• Molecular Formular: C7H3Br2NS
• Molecular Mass: 292.97842
• Monoisotopic Mass: 290.8352941
• SMILES: s1c(nc2c1ccc(c2)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)nc(s2)Br
• InChI: InChI=1S/C7H3Br2NS/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
• InChIKey: XJVJGOIARLIDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-1,3-benzothiazole
• IUPAC Traditional name: 2,5-dibromo-1,3-benzothiazole
• Synonyms: 2,5-Dibromobenzothiazole; 2,5-DibroMo-benzothiazole

Database IDs

• CAS Number: 1019111-64-8
• MDL Number: MFCD09749228
• PubChem SID: 162035444
• PubChem CID: 46912011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.94629
• LogD (pH = 7.4): 3.9462914
• Log P: 3.9462914
• Molar Refractivity: 52.3763 cm^3
• Polarizability: 21.506924 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%