4-iodobenzene-1-sulfonyl chloride

• ChemBase ID: 86915
• Molecular Formular: C6H4ClIO2S
• Molecular Mass: 302.51723
• Monoisotopic Mass: 301.86652605
• SMILES: S(=O)(=O)(c1ccc(cc1)I)Cl
• Canonical SMILES: Ic1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClIO2S/c7-11(9,10)6-3-1-5(8)2-4-6/h1-4H
• InChIKey: POXFXTSTVWDWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-iodobenzenesulfonyl chloride
• Synonyms: Pipsyl chloride; 4-Iodobenzenesulphonyl chloride; 4-Iodobenzenesulfonyl chloride; 4-Iodobenzenesulfonyl chloride; p-IODOBENZENESULFONYL CHLORIDE; 4-Iodobenzene-1-sulfonyl chloride; 对碘苯磺酰氯; 4-碘苯磺酰氯

Database IDs

• CAS Number: 98-61-3
• EC Number: 202-686-9
• MDL Number: MFCD00007441
• Beilstein Number: 2691661
• Merck Index: 147486
• PubChem SID: 24853359; 162074031
• PubChem CID: 7399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8484933
• LogD (pH = 7.4): 2.8484933
• Log P: 2.8484933
• Molar Refractivity: 53.6147 cm^3
• Polarizability: 21.787834 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84°C; 79-84°C; 80-82 °C(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture & Light 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: 26-27-36/37/39-45; 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%; 97%
• Linear Formula: IC6H4SO2Cl

DETAILS

MP Biomedicals - 02151349

Crystalline
Protein Sulfhydryl reagent.

Sigma Aldrich - 222941

Packaging
5 g in glass bottle