1,3-benzothiazole-7-carbonitrile

• ChemBase ID: 292823
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: N#Cc1cccc2c1scn2
• Canonical SMILES: N#Cc1cccc2c1scn2
• InChI: InChI=1S/C8H4N2S/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3,5H
• InChIKey: KMPZMAOXBUTHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-7-carbonitrile
• IUPAC Traditional name: 1,3-benzothiazole-7-carbonitrile
• Synonyms: Benzo[d]thiazole-7-carbonitrile

Database IDs

• CAS Number: 895525-11-8
• PubChem SID: 180678354
• PubChem CID: 69455274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9695154
• LogD (pH = 7.4): 1.9695673
• Log P: 1.9695679
• Molar Refractivity: 42.8503 cm^3
• Polarizability: 17.462147 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%