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

• ChemBase ID: 30663
• Molecular Formular: C6H2Cl2N2O3S
• Molecular Mass: 253.06268
• Monoisotopic Mass: 251.91631829
• SMILES: c1(c2c(non2)c(cc1)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1ccc(c2c1non2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2N2O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H
• InChIKey: BPPRLMZEVZSIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 7-chloro-2,1,3-benzoxadiazole-4-sulfonyl chloride
• Synonyms: 7-chlorobenzo[c][1,2,5]oxadiazole-4-sulfonyl chloride; 7-Chloro-benzo[1,2,5]oxadiazole-4-sulfonyl chloride; 4-Chloro-7-(chlorosulphonyl)-2,1,3-benzoxadiazole; 7-Chloro-2,1,3-benzoxadiazole-4-sulphonyl chloride; 4-Chloro-7-chlorosulfonyl-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 142246-48-8
• MDL Number: MFCD00191405
• PubChem SID: 24879562; 160993970
• PubChem CID: 612515

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: 21.152384 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 86-90°C
• Absorption Wavelength: λmax 324 nm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H2Cl2N2O3S

DETAILS

Sigma Aldrich - 556505

Application
Bifunctional fluorescent reagent. Cross-linking reagent
Packaging
1 g in glass bottle