1,3-benzothiazole-6-carbonitrile

• ChemBase ID: 67946
• Molecular Formular: C8H4N2S
• Molecular Mass: 160.19576
• Monoisotopic Mass: 160.00951914
• SMILES: s1cnc2c1cc(cc2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)scn2
• InChI: InChI=1S/C8H4N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H
• InChIKey: WYRRTJKOMZONQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-6-carbonitrile
• IUPAC Traditional name: 1,3-benzothiazole-6-carbonitrile
• Synonyms: 6-Cyanobenzothiazole; 1,3-benzothiazole-6-carbonitrile; Benzothiazole-6-carbonitrile; 苯并噻唑-6-腈

Database IDs

• CAS Number: 58249-61-9
• MDL Number: MFCD06659656
• PubChem SID: 162033679
• PubChem CID: 10607144

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.969467
• LogD (pH = 7.4): 1.9695667
• Log P: 1.9695679
• Molar Refractivity: 42.8503 cm^3
• Polarizability: 17.455845 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C
• Partition Coefficient: 1.665

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%