benzene-1,3-disulfonyl dichloride

• ChemBase ID: 86941
• Molecular Formular: C6H4Cl2O4S2
• Molecular Mass: 275.12956
• Monoisotopic Mass: 273.89280597
• SMILES: S(=O)(=O)(c1cccc(c1)S(=O)(=O)Cl)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H
• InChIKey: ALIQZUMMPOYCIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: benzene-1,3-disulfonyl dichloride
• Synonyms: benzene-1,3-disulphonyl dichloride; Benzene-1,3-disulfonyl chloride; 1,3-Benzenedisulfonyl Dichloride; 1,3-Benzenedisulfonyl Chloride; 3-(Chlorosulfonyl)benzenesulfonyl Chloride; NSC 61429; Benzene-1,3-disulfonyl Chloride; benzene-1,3-disulfonyl dichloride; 1,3-Benzenedisulfonyl chloride; 苯-1,3-二磺酰氯; 1,3-苯二磺酰氯

Database IDs

• CAS Number: 585-47-7
• EC Number: 209-556-0
• MDL Number: MFCD00041879
• Beilstein Number: 1118508
• PubChem SID: 162074057; 24868133; 24847536
• PubChem CID: 96240

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8658519
• LogD (pH = 7.4): 1.8658519
• Log P: 1.8658519
• Molar Refractivity: 54.4464 cm^3
• Polarizability: 22.6797 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 57-60 °C(lit.); 58-60 °C; 58-60°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37-42/43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-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: ≥97.0% (AT); 95%; 97%; 98%
• Grade: purum
• Linear Formula: C6H4(SO2Cl)2

DETAILS

Sigma Aldrich - 444642

Packaging
1, 10 g in glass bottle

REFERENCES

• Tiller, J., et al.: Biomacromol., 3, 1021 (2002)
• Xie, Y., et al.: Bioorg. Med. Chem. Lett., 19, 2354 (2002)