2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

• ChemBase ID: 89027
• Molecular Formular: C13H17ClO3S
• Molecular Mass: 288.79028
• Monoisotopic Mass: 288.05869308
• SMILES: O1c2c(c(c(c(c2C)C)S(=O)(=O)Cl)C)CC1(C)C
• Canonical SMILES: Cc1c2OC(Cc2c(c(c1C)S(=O)(=O)Cl)C)(C)C
• InChI: InChI=1S/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
• InChIKey: HLJKUZUILACRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
• IUPAC Traditional name: 2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-sulfonyl chloride
• Synonyms: 2,3-Dihydro-2,2,4,6,7-pentamethyl-1-benzofuran-5-sulphonyl chloride; 2,3-Dihydro-2,2,4,6,7-pentamethylbenzo[b]furan-5-sulphonyl chloride; Pbf-Cl; 2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride; 2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-sulfonyl chloride; 2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰氯

Database IDs

• CAS Number: 154445-78-0
• MDL Number: MFCD01317847
• Beilstein Number: 6602917
• PubChem SID: 24846372; 162075913
• PubChem CID: 4172279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0391817
• LogD (pH = 7.4): 4.0391817
• Log P: 4.0391817
• Molar Refractivity: 74.2056 cm^3
• Polarizability: 28.918694 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C; 69-71°C

Safety Information

• Storage Warning: Corrosive/Store under Argon/Keep Cold/Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (AT); 95+%; 96%
• Empirical Formula (Hill Notation): C13H17ClO3S

DETAILS

Sigma Aldrich - 09654

Other Notes
Reagent for introducing the Pbf protection in the guanidine group of arginine1,2