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

• ChemBase ID: 67104
• Molecular Formular: C8H3ClN2S
• Molecular Mass: 194.64082
• Monoisotopic Mass: 193.97054679
• SMILES: s1c(nc2c1cc(cc2)C#N)Cl
• Canonical SMILES: N#Cc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
• InChIKey: DHBTVASVKVLZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 2-chloro-1,3-benzothiazole-6-carbonitrile
• Synonyms: 2-Chlorobenzothiazole-6-carbonitrile

Database IDs

• CAS Number: 80945-83-1
• MDL Number: MFCD09743933
• PubChem SID: 162032840
• PubChem CID: 21985859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.883581
• LogD (pH = 7.4): 2.8835824
• Log P: 2.8835824
• Molar Refractivity: 47.8762 cm^3
• Polarizability: 19.447826 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%