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

• ChemBase ID: 10349
• Molecular Formular: C6H2Cl2N2O3S
• Molecular Mass: 253.06268
• Monoisotopic Mass: 251.91631829
• SMILES: c1(ccc2c(c1S(=O)(=O)Cl)non2)Cl
• Canonical SMILES: Clc1ccc2c(c1S(=O)(=O)Cl)non2
• InChI: InChI=1S/C6H2Cl2N2O3S/c7-3-1-2-4-5(10-13-9-4)6(3)14(8,11)12/h1-2H
• InChIKey: ZFBZICACMDZKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 5-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride; 5-chlorobenzo[c][1,2,5]oxadiazole-4-sulfonyl chloride; 5-Chlorobenzofurazan-4-sulfonyl chloride; 5-Chloro-2,1,3-benzoxadiazole-4-sulphonyl chloride 97%

Database IDs

• CAS Number: 175203-78-8
• MDL Number: MFCD00203878
• PubChem SID: 160973656
• PubChem CID: 2779275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8736162
• LogD (pH = 7.4): 1.8736162
• Log P: 1.8736162
• Molar Refractivity: 51.1338 cm^3
• Polarizability: 21.14717 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%