2-iodo-1,3-benzothiazole

• ChemBase ID: 66897
• Molecular Formular: C7H4INS
• Molecular Mass: 261.08283
• Monoisotopic Mass: 260.91091813
• SMILES: s1c(nc2c1cccc2)I
• Canonical SMILES: Ic1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4INS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: WTKCRPLRJZZCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1,3-benzothiazole
• IUPAC Traditional name: 2-iodo-1,3-benzothiazole
• Synonyms: 2-Iodobenzothiazole

Database IDs

• CAS Number: 1123-99-5
• MDL Number: MFCD00971971
• PubChem SID: 162032633
• PubChem CID: 827981

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1647935
• LogD (pH = 7.4): 3.1647964
• Log P: 3.1647964
• Molar Refractivity: 49.3591 cm^3
• Polarizability: 20.869827 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+%