3-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 16190
• Molecular Formular: C7H7ClO3S
• Molecular Mass: 206.64668
• Monoisotopic Mass: 205.98044276
• SMILES: S(=O)(=O)(c1cc(OC)ccc1)Cl
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO3S/c1-11-6-3-2-4-7(5-6)12(8,9)10/h2-5H,1H3
• InChIKey: JHJKSEKUZNJKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-methoxybenzenesulfonyl chloride
• Synonyms: 3-Methoxybenzenesulfonyl chloride; 3-Methoxybenzenesulfonyl chloride; 3-Methoxybenzenesulphonyl chloride 97%; m-Anisolesulfonyl chloride; 3-甲氧基苯磺酰氯

Database IDs

• CAS Number: 10130-74-2
• EC Number: 000-000-0
• MDL Number: MFCD01318155
• Beilstein Number: 2093871
• PubChem SID: 24879527; 160979497
• PubChem CID: 2737504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7618775
• LogD (pH = 7.4): 1.7618775
• Log P: 1.7618775
• Molar Refractivity: 46.7154 cm^3
• Polarizability: 18.95948 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106°C/0.1mm; 158-159°C/20mm
• Flash Point: >110°C(230°F)
• Density: 1.46; 1.460; 1.460 g/mL at 25 °C(lit.)
• Refractive Index: 1.5570; n20/D 1.5560(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3OC6H4SO2Cl

DETAILS

Sigma Aldrich - 556165

Packaging
1, 5 g in glass bottle