3,4-dimethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 8405
• Molecular Formular: C8H9ClO4S
• Molecular Mass: 236.67266
• Monoisotopic Mass: 235.99100745
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
• InChIKey: RSJSYCZYQNJQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dimethoxybenzenesulfonyl chloride
• Synonyms: 3,4-Dimethoxybenzene-1-sulfonyl chloride; 3,4-Dimethoxybenzenesulphonyl chloride; 3,4-Dimethoxybenzenesulfonyl chloride; 3,4-Dimethoxybenzenesulfonyl chloride; 3,4-二甲氧基苯磺酰氯

Database IDs

• CAS Number: 23095-31-0
• MDL Number: MFCD00051769
• Beilstein Number: 2840170
• PubChem SID: 160971712; 24868704
• PubChem CID: 2734183

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: 21.518406 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C; 66-70°C; 67-70 °C(lit.)
• Partition Coefficient: 1.75474

Safety Information

• Storage Warning: Corrosive; IRRITANT-HARMFUL, MOISTURE SENSITIVE, CORROSIVE; 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: 26-36/37/39-45
• 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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3O)2C6H3SO2Cl

DETAILS

Sigma Aldrich - 452467

Packaging
1, 5 g in glass bottle