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

• ChemBase ID: 10340
• Molecular Formular: C6H3ClN2O3S
• Molecular Mass: 218.61762
• Monoisotopic Mass: 217.95529065
• SMILES: c1(S(=O)(=O)Cl)c2c(non2)ccc1
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C6H3ClN2O3S/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
• InChIKey: SIYWVPMYOGMRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: benzo[c][1,2,5]oxadiazole-4-sulfonyl chloride; Benzofurazan-4-sulphonyl chloride; 2,1,3-Benzoxadiazole-4-sulphonyl chloride; 2,1,3-benzoxadiazole-4-sulfonyl chloride; Benzofurazan-4-sulfonyl chloride; Benzofurazan-4-sulfonyl chloride; 苯并呋咱-4-磺酰氯

Database IDs

• CAS Number: 114322-14-4
• MDL Number: MFCD00068072
• PubChem SID: 160973647
• PubChem CID: 2735446

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2695715
• LogD (pH = 7.4): 1.2695715
• Log P: 1.2695715
• Molar Refractivity: 46.329 cm^3
• Polarizability: 19.149755 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C; 77-78°C
• Hydrophobicity(logP): -0.214

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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: 95%; 97%