1-(chlorosulfanyl)-2,4-dinitrobenzene

• ChemBase ID: 147105
• Molecular Formular: C6H3ClN2O4S
• Molecular Mass: 234.61702
• Monoisotopic Mass: 233.95020527
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])SCl
• Canonical SMILES: ClSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H
• InChIKey: GPXDNWQSQHFKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorosulfanyl)-2,4-dinitrobenzene
• IUPAC Traditional name: 1-(chlorosulfanyl)-2,4-dinitrobenzene
• Synonyms: 2,4-Dinitrophenylsulfenyl chloride; Kharasch reagent; 2,4-Dinitrobenzenesulfenyl chloride; 2,4-二硝基苯硫基氯; Kharasch 试剂; 2,4-二硝基苯硫氯

Database IDs

• CAS Number: 528-76-7
• EC Number: 208-441-2
• MDL Number: MFCD00007129
• Beilstein Number: 405600
• PubChem SID: 162241296; 24846698
• PubChem CID: 68251

CALCULATED PROPERTIES

• Acid pKa: 19.872572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.708636
• LogD (pH = 7.4): 2.708636
• Log P: 2.708636
• Molar Refractivity: 52.0158 cm^3
• Polarizability: 19.249533 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: (O2N)2C6H3SCl

DETAILS

Sigma Aldrich - 105457

Packaging
25 g in glass bottle