4-chloro-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 73918
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H
• InChIKey: SEWNAJIUKSTYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-3-nitrobenzenesulfonyl chloride
• Synonyms: 4-Chloro-3-nitrobenzenesulfonyl chloride; 4-Chloro-3-nitrobenzenesulfonyl chloride; 4-chloro-3-nitrobenzene-1-sulfonyl chloride; 2-Chloro-5-(chlorosulphonyl)nitrobenzene; 4-Chloro-3-nitrobenzenesulphonyl chloride 98%; 4-氯-3-硝基苯磺酰基氯; 4-氯-3-硝基苯磺酰氯

Database IDs

• CAS Number: 1997/8/5; 97-08-5
• EC Number: 202-558-2
• MDL Number: MFCD00007440
• Beilstein Number: 1978600
• PubChem SID: 162038837; 24892822
• PubChem CID: 7323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4635777
• LogD (pH = 7.4): 2.4635777
• Log P: 2.4635777
• Molar Refractivity: 51.3775 cm^3
• Polarizability: 20.479483 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C; 58-61°C; 59-60 °C(lit.); 59-60°C
• Hydrophobicity(logP): 0.426

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; 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
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• 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 2

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: ClC6H3(NO2)SO2Cl

DETAILS

Sigma Aldrich - C59408

Packaging
5, 25 g in glass bottle