4-isocyanato-2,1,3-benzothiadiazole

• ChemBase ID: 101091
• Molecular Formular: C7H3N3OS
• Molecular Mass: 177.18322
• Monoisotopic Mass: 176.99968273
• SMILES: c12nsnc1cccc2N=C=O
• Canonical SMILES: O=C=Nc1cccc2c1nsn2
• InChI: InChI=1S/C7H3N3OS/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
• InChIKey: HPZZFYLZFYDNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2,1,3-benzothiadiazole
• IUPAC Traditional name: 4-isocyanato-2,1,3-benzothiadiazole
• Synonyms: 2,1,3-benzothiadiazol-4-yl isocyanate

Database IDs

• CAS Number: 342411-14-7
• MDL Number: MFCD02681903
• PubChem SID: 162087513
• PubChem CID: 2776284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0264304
• LogD (pH = 7.4): 2.0264306
• Log P: 2.0264306
• Molar Refractivity: 45.6124 cm^3
• Polarizability: 17.136171 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%