4-phenylbenzene-1-sulfonyl chloride

• ChemBase ID: 75243
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9ClO2S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: ALBQXDHCMLLQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-phenylbenzenesulfonyl chloride
• Synonyms: Biphenyl-4-sulphonyl chloride; [1,1'-Biphenyl]-4-sulfonyl chloride; 4-phenylbenzene-1-sulfonyl chloride; 4-Phenylbenzenesulfonic acid chloride; 4-Phenylbenzenesulfonyl chloride; p-Phenylbenzenesulfonyl chloride; p-Biphenylsulfonyl chloride; Biphenyl-4-sulfonyl chloride; (4-Biphenylyl)sulfonyl chloride; 4-(Chlorosulfonyl)biphenyl; 4-联苯基磺酰氯; 联苯-4-磺酰氯

Database IDs

• CAS Number: 1623-93-4
• EC Number: 216-609-1
• MDL Number: MFCD00078658
• Beilstein Number: 2694373
• PubChem SID: 24878182; 162040161
• PubChem CID: 74192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5667741
• LogD (pH = 7.4): 3.5667741
• Log P: 3.5667741
• Molar Refractivity: 65.3884 cm^3
• Polarizability: 27.281916 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108 °C(lit.); 112-117°C; 113 - 115°C
• Boiling Point: 200-205°C/6mm
• Hydrophobicity(logP): 2.058

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3096
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 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 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: C6H5C6H4SO2Cl

DETAILS

Sigma Aldrich - 536938

Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of anilinopyrimidinesulfonamides as potential anticancer agents1
• Synthesis of inhibitors of the hypoxia inducible factor pathway2
• Preparation of hydroxy-sulfonyl-piperidinyl butyramides as HDAC inhibitors and potential antitumors3
• Palladium-catalyzed desulfitative C-arylation4