benzene-1,2-disulfonyl dichloride

• ChemBase ID: 34748
• Molecular Formular: C6H4Cl2O4S2
• Molecular Mass: 275.12956
• Monoisotopic Mass: 273.89280597
• SMILES: S(=O)(=O)(c1c(S(=O)(=O)Cl)cccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl2O4S2/c7-13(9,10)5-3-1-2-4-6(5)14(8,11)12/h1-4H
• InChIKey: YBGQXNZTVFEKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2-disulfonyl dichloride
• IUPAC Traditional name: benzene-1,2-disulfonyl dichloride
• Synonyms: Benzene-1,2-disulfonyl dichloride; Benzene-1,2-disulphonyl dichloride; 1,2-Benzenedisulfonyl chloride; Benzene-1,2-disulfonyl chloride; 1,2-苯二磺酰氯; 苯-1,2-二磺酰氯

Database IDs

• CAS Number: 6461-76-3
• MDL Number: MFCD00059836
• Beilstein Number: 2698172
• PubChem SID: 24847679; 160998055
• PubChem CID: 246432

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: 22.684935 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 -146°C°C; 140-146 °C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under inert gas; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45; 8-20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C6H4Cl2O4S2