Toluene diisocyanate manufacturer Knowledge 3-cyclobutene sulfone 3-Sulfolene

3-cyclobutene sulfone 3-Sulfolene

3-cyclobutenyl sulfone structural formula

Structural formula

Business number 01M7
Molecular formula C4H6O2S
Molecular weight 118.15
label

3-Thienene dioxide,

3-Sulfonated cyclopentene,

butadiene sulfone,

sulfonene,

Cyclobutenyl sulfone,

2,5-Dihydrothiophene 1,1-dioxide,

1-thia-3-cyclopentene 1,1-dioxide,

2,5-Dihydrothiophene sulfone,

beta-Sulfolene,

1-dioxide,

Butadiene sulfone

Numbering system

CAS number:77-79-2

MDL number:MFCD00005481

EINECS number:201-059-7

RTECS number:XM9100000

BRN number:107004

PubChem number:24888550

Physical property data

1. Character: colorless crystal

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, Air=1): Uncertain

4. Melting point (ºC): 64-65.5℃

5. Boiling point (ºC, normal pressure): Uncertain

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): 1129. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa , 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15 . Critical pressure (KPa): Uncertain

16. Log value of oil-water (octanol/water) partition coefficient: Uncertain

17. Explosion upper limit (%, V/V ): Uncertain

18. Lower explosion limit (%, V/V): Uncertain

19. Solubility: soluble in water and organic solvents

Toxicological data

Acute toxicity:

Oral LD50 1600mg/kg(mus)

2547mg/kg(rat)

Skin LD50 >5000mg/kg(rbt)

Main irritating effects:

On the skin: Irritation to skin and mucous membranes.

On eyes: Strong irritation and risk of serious eye injury.

The impact of stimulation.

CongratulationsEffects: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 27.24

2. Molar volume (cm3/mol): 88.5

3. Isotonic specific volume (90.2K ): 224.1

4. Surface tension (dyne/cm): 41.0

5. Polarizability (10-24cm3): 10.80

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 42.5

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 156

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product is sealed and stored in a cool, dry place.

Synthesis method

1. Butadiene, sulfur dioxide and an appropriate amount of hydroquinone are reacted in a reactor at 100°C for 12 hours. The crude product is recrystallized with hot water at 50°C to obtain cyclobutenyl sulfone. Yield 80-85%.

2. Butadiene and sulfur dioxide are in a molar ratio of 1:2 and 1% hydroquinone (calculated as butadiene) to prevent the formation of Polymerization of cycloalkenesulfone) in a steel reactor at 100°C for 12 hours, or in a pressure bottle at room temperature for 2 to 3 weeks. The crude product was recrystallized three times with hot water at 50°C. First time using activated carbon to decolorize. Yield 80-85%. Melting point 64.5-65℃.
If this reaction is carried out in the presence of emulsifier at 20 kg/cm2 (gauge pressure) and 100°C, the reaction can be completed in 1.5 hours, with a yield of 98%
If the purity of commercially available products If it is not enough, it can be treated with activated carbon in its methanol solution (250 ml of methanol and 2 g of activated carbon for every 100 g of crude product). Filter to obtain colorless and odorless crystals

Purpose

1. Used in organic synthesis. 2. The ion source of cis-butadiene is used for DielsAlder reaction. Also known as “diene synthesis” 3.Butadiene source. When heated to 110-130°C, SO2 is lost and pure butadiene is obtained.

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