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

• ChemBase ID: 80558
• Molecular Formular: C7H3ClN2OS
• Molecular Mass: 198.62952
• Monoisotopic Mass: 197.96546141
• SMILES: s1nc2c(n1)ccc(c2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
• InChIKey: STVKFABXTFREFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 321309-31-3
• MDL Number: MFCD02681992
• PubChem SID: 162067678
• PubChem CID: 2776288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3077874
• LogD (pH = 7.4): 2.3077874
• Log P: 2.3077874
• Molar Refractivity: 47.6551 cm^3
• Polarizability: 18.591429 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.371

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%