2,5-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 8404
• Molecular Formular: C8H9ClO4S
• Molecular Mass: 236.67266
• Monoisotopic Mass: 235.99100745
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C8H9ClO4S/c1-12-6-3-4-7(13-2)8(5-6)14(9,10)11/h3-5H,1-2H3
• InChIKey: SHELADVIRCCTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dimethoxybenzenesulfonyl chloride
• Synonyms: 2,5-Dimethoxybenzenesulfonyl; 2,5-dimethoxybenzene-1-sulfonyl chloride; 2,5-Dimethoxybenzenesulfonyl chloride; 2,5-Dimethoxybenzenesulfonyl chloride; 2,5-Dimethoxybenzenesulphonyl chloride 98%; 2,5-二甲氧基苯磺酰氯

Database IDs

• CAS Number: 1483-28-9
• MDL Number: MFCD00024872
• Beilstein Number: 2648547
• PubChem SID: 160971711; 24879254
• PubChem CID: 137025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6042063
• LogD (pH = 7.4): 1.6042063
• Log P: 1.6042063
• Molar Refractivity: 53.1786 cm^3
• Polarizability: 21.519798 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C; 111-116°C; 112-116 °C(lit.)
• Partition Coefficient: 2.003

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 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: 95+%; 98%
• Linear Formula: (CH3O)2C6H3SO2Cl

DETAILS

Sigma Aldrich - 552232

Packaging
5, 25 g in glass bottle