3-(4-methoxyphenoxy)propane-1-sulfonyl chloride

• ChemBase ID: 152907
• Molecular Formular: C10H13ClO4S
• Molecular Mass: 264.72582
• Monoisotopic Mass: 264.02230758
• SMILES: COc1ccc(cc1)OCCCS(=O)(=O)Cl
• Canonical SMILES: COc1ccc(cc1)OCCCS(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO4S/c1-14-9-3-5-10(6-4-9)15-7-2-8-16(11,12)13/h3-6H,2,7-8H2,1H3
• InChIKey: UFZBQBXKJZWBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxy)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-methoxyphenoxy)propane-1-sulfonyl chloride
• Synonyms: 3-(4-Methoxyphenoxy)-1-propanesulfonyl chloride; 3-(4-甲氧基苯氧基)-1-丙磺酰氯

Database IDs

• CAS Number: 118943-25-2
• MDL Number: MFCD04039947
• PubChem SID: 162247050; 24880808
• PubChem CID: 5142093

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.50355
• LogD (pH = 7.4): 1.50355
• Log P: 1.50355
• Molar Refractivity: 62.1078 cm^3
• Polarizability: 25.19995 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46.7 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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

Product Information

• Purity: 98%
• Linear Formula: H3COC6H4O(CH2)3SO2Cl

DETAILS

Sigma Aldrich - 575518

Packaging
1, 5 g in glass bottle