4-phenoxybenzene-1-sulfonyl chloride

• ChemBase ID: 22231
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H9ClO3S/c13-17(14,15)12-8-6-11(7-9-12)16-10-4-2-1-3-5-10/h1-9H
• InChIKey: QIZPONOMFWAPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-phenoxybenzenesulfonyl chloride
• Synonyms: 4-Phenoxybenzenesulfonyl chloride; 4-Phenoxybenzenesulfonyl chloride; 4-Phenoxybenzenesulphonyl chloride; 4-Chlorosulfonyldiphenyl ether; 4-苯氧基苯磺酰氯

Database IDs

• CAS Number: 1623-92-3
• EC Number: 000-000-0
• MDL Number: MFCD00625748
• Beilstein Number: 2852659
• PubChem SID: 160985538
• PubChem CID: 2794756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.419836
• LogD (pH = 7.4): 3.419836
• Log P: 3.419836
• Molar Refractivity: 66.493 cm^3
• Polarizability: 26.69256 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C; 41-44°C; 42-45°C; 43-44°C
• Boiling Point: 180°C/5mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3260
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: false; 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 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H9ClO3S

DETAILS

Sigma Aldrich - 700878

Packaging
1, 5 g in glass bottle