7-nitro-1,3-benzothiazole

• ChemBase ID: 289805
• Molecular Formular: C7H4N2O2S
• Molecular Mass: 180.18386
• Monoisotopic Mass: 179.99934838
• SMILES: O=[N+](c1c2scnc2ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1scn2
• InChI: InChI=1S/C7H4N2O2S/c10-9(11)6-3-1-2-5-7(6)12-4-8-5/h1-4H
• InChIKey: HOXHADJRCXTPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2942-05-4
• PubChem SID: 180675336
• PubChem CID: 298491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0534544
• LogD (pH = 7.4): 2.0534558
• Log P: 2.053456
• Molar Refractivity: 43.4492 cm^3
• Polarizability: 17.525023 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%