1,2,3-benzothiadiazole-5-carbonyl chloride

• ChemBase ID: 73672
• Molecular Formular: C7H3ClN2OS
• Molecular Mass: 198.62952
• Monoisotopic Mass: 197.96546141
• SMILES: n1nc2c(ccc(c2)C(=O)Cl)s1
• Canonical SMILES: ClC(=O)c1ccc2c(c1)nns2
• InChI: InChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-6-5(3-4)9-10-12-6/h1-3H
• InChIKey: VOSTUOLSYXVSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-benzothiadiazole-5-carbonyl chloride
• IUPAC Traditional name: 1,2,3-benzothiadiazole-5-carbonyl chloride
• Synonyms: 1,2,3-Benzothiadiazole-5-carbonyl chloride

Database IDs

• CAS Number: 321309-32-4
• MDL Number: MFCD01764004
• PubChem SID: 162038591
• PubChem CID: 2735457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.234329
• LogD (pH = 7.4): 2.2343292
• Log P: 2.2343292
• Molar Refractivity: 47.333 cm^3
• Polarizability: 18.58448 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%