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2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride

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  • Name 2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride
  • EINECSN/A
  • CAS No. 154445-78-0
  • Density1.236 g/cm3
  • PSA51.75000
  • LogP4.33360
  • SolubilityN/A
  • Melting Point69-71 °C
  • FormulaC13H17ClO3S
  • Boiling Point392.7 °C at 760 mmHg
  • Molecular Weight288.795
  • Flash Point191.3 °C
  • Transport InformationUN 3261 8/PG 3
  • AppearanceN/A
  • Safety26-36/37/39-45
  • Risk Codes34
  • Molecular Structure
    Molecular Structure of 154445-78-0 (2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC

2,2,4,6,7-Pentamethyldihydrobenzofuran-5-sulfonyl chloride Specification

The 5-Benzofuransulfonylchloride, 2,3-dihydro-2,2,4,6,7-pentamethyl-, with CAS registry number 154445-78-0, belongs to the following product category: Other Reagents. It has the systematic name of 2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl chloride. This chemical should be stored at the temperature of 2-8°C.

Physical properties of 5-Benzofuransulfonylchloride, 2,3-dihydro-2,2,4,6,7-pentamethyl-: (1)ACD/LogP: 4.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.93; (4)ACD/LogD (pH 7.4): 4.93; (5)ACD/BCF (pH 5.5): 3258.94; (6)ACD/BCF (pH 7.4): 3258.94; (7)ACD/KOC (pH 5.5): 11382.95; (8)ACD/KOC (pH 7.4): 11382.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 72.48 cm3; (15)Molar Volume: 233.4 cm3; (16)Polarizability: 28.73×10-24cm3; (17)Surface Tension: 38.3 dyne/cm; (18)Enthalpy of Vaporization: 61.74 kJ/mol; (19)Vapour Pressure: 5.07E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,3-dihydro-2,2,4,6,7-pentamethylbenzofuran. This reaction will need reagent ClSO3H and solvent CH2Cl2. The yield is about 51%.

When you are using this chemical, please be cautious about it as the following:
The 5-Benzofuransulfonylchloride, 2,3-dihydro-2,2,4,6,7-pentamethyl- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)c2c(c1c(OC(C1)(C)C)c(c2C)C)C
(2)InChI: InChI=1/C13H17ClO3S/c1-7-8(2)12(18(14,15)16)9(3)10-6-13(4,5)17-11(7)10/h6H2,1-5H3
(3)InChIKey: HLJKUZUILACRPQ-UHFFFAOYAK
(4)Std. 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
(5)Std. InChIKey: HLJKUZUILACRPQ-UHFFFAOYSA-N

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