2,1,3-benzothiadiazole-4-sulfonyl chloride

• ChemBase ID: 10341
• Molecular Formular: C6H3ClN2O2S2
• Molecular Mass: 234.68322
• Monoisotopic Mass: 233.93244703
• SMILES: c1(S(=O)(=O)Cl)c2nsnc2ccc1
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
• InChIKey: CXAICGCTHOWKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2,1,3-benzothiadiazole-4-sulfonyl chloride
• Synonyms: 2,1,3-benzothiadiazole-4-sulfonyl chloride; 4-(Chlorosulphonyl)-2,1,3-benzothiadiazole; 2,1,3-Benzothiadiazole-4-sulphonyl chloride; benzo[c][1,2,5]thiadiazole-4-sulfonyl chloride; 2,1,3-Benzothiadiazole-4-sulfonyl chloride; Benzo[2,1,3]thiadiazole-4-sulfonyl chloride; 2,1,3-苯并噻二唑-4-磺酰氯

Database IDs

• CAS Number: 73713-79-8
• MDL Number: MFCD00068049
• PubChem SID: 160973648
• PubChem CID: 2735459

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0631778
• LogD (pH = 7.4): 2.0631778
• Log P: 2.0631778
• Molar Refractivity: 50.7346 cm^3
• Polarizability: 20.952621 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 147-150°C

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• RTECS: DL0100000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%