2,4-dinitrobenzene-1-sulfonyl chloride

• ChemBase ID: 87204
• Molecular Formular: C6H3ClN2O6S
• Molecular Mass: 266.61582
• Monoisotopic Mass: 265.94003451
• SMILES: S(=O)(=O)(c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O6S/c7-16(14,15)6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
• InChIKey: SSFSNKZUKDBPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,4-dinitrobenzenesulfonyl chloride
• Synonyms: 2,4-Dinitrobenzenesulfonyl chloride; 1-(Chlorosulphonyl)-2,4-dinitrobenzene; 2,4-Dinitrobenzenesulphonyl chloride; 2,4-DINITROBENZENESULFONYL CHLORIDE; 2,4-Dinitrobenzene-1-sulfonyl chloride; 2,4-二硝基苯磺酰氯

Database IDs

• CAS Number: 1656-44-6
• EC Number: 216-749-3
• MDL Number: MFCD00007431
• Beilstein Number: 2147583
• PubChem SID: 24848567; 162074320
• PubChem CID: 74255

CALCULATED PROPERTIES

• Acid pKa: 17.007135
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7995173
• LogD (pH = 7.4): 1.7995173
• Log P: 1.7995173
• Molar Refractivity: 52.8932 cm^3
• Polarizability: 20.580553 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 101-103 °C(lit.); 101-103°C; 99-103 °C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 45-46-34-48/20/21/22
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45; 53-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318; H314-H340-H350-H373
• GHS Precautionary statements: P201-P280-P305 + P351 + P338-P310; 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 2

Product Information

• Purity: ≥98.0% (AT); 97%; 98%
• Grade: purum
• Linear Formula: (O2N)2C6H3SO2Cl

DETAILS

MP Biomedicals - 05204336

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 142956

General description
May contain up to 3.5% benzene
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 42020

Other Notes
Starting material for the preparation of 2,4-dinitro-benzenesulfonic acid hydrazide; "A useful reagent for the Eschenmoser, α,β-cleavage of α,β-epoxy ketones"1