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

• ChemBase ID: 66903
• Molecular Formular: C8H4N2OS
• Molecular Mass: 176.19516
• Monoisotopic Mass: 176.00443376
• SMILES: s1c(nc2c1cc(cc2)O)C#N
• Canonical SMILES: N#Cc1nc2c(s1)cc(cc2)O
• InChI: InChI=1S/C8H4N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,11H
• InChIKey: SQAVNBZDECKYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,3-benzothiazole-2-carbonitrile
• IUPAC Traditional name: 6-hydroxy-1,3-benzothiazole-2-carbonitrile
• Synonyms: 6-Hydroxybenzo[d]thiazole-2-carbonitrile; 2-Cyano-6-hydroxybenzothiazole

Database IDs

• CAS Number: 939-69-5
• MDL Number: MFCD00296905
• PubChem SID: 162032639
• PubChem CID: 9881912

CALCULATED PROPERTIES

• Acid pKa: 8.8258705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0433438
• LogD (pH = 7.4): 2.0276628
• Log P: 2.0435476
• Molar Refractivity: 44.3084 cm^3
• Polarizability: 18.074965 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%