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| CAS No.: | 23095-31-0 |
|---|---|
| Name: | 3,4-DIMETHOXYBENZENESULFONYL CHLORIDE |
| Article Data: | 8 |
| Molecular Structure: | |
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|
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| Formula: | C8H9ClO4S |
| Molecular Weight: | 236.676 |
| Synonyms: | 3,4-Dimethoxybenzene-1-sulfonylchloride;3,4-Dimethoxyphenylsulfonylchloride; |
| Density: | 1.359 g/cm3 |
| Melting Point: | 67-70 °C(lit.) |
| Boiling Point: | 346.2 °C at 760 mmHg |
| Flash Point: | 163.2 °C |
| Appearance: | off-white to beige crystalline powder |
| Hazard Symbols: |
 C,  Xi
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 60.98000 |
| LogP: | 2.71210 |
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Specification
The IUPAC name of this chemical is 3,4-dimethoxybenzenesulfonyl chloride. With the CAS registry number 23095-31-0, it is also named as Benzenesulfonyl chloride, 3,4-dimethoxy-. The product's categories are Benzenesulfonyl Chloride; Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds. It is off-white to beige crystalline powder which is sensitive to moisture. Additioanlly, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of 3,4-Dimethoxybenzenesulfonyl Chloride can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.67; (6)ACD/BCF (pH 7.4): 74.67; (7)ACD/KOC (pH 5.5): 762.81; (8)ACD/KOC (pH 7.4): 762.81; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.522; (13)Molar Refractivity: 53.13 cm3; (14)Molar Volume: 174 cm3; (15)Polarizability: 21.06×10-24 cm3; (16)Surface Tension: 40.5 dyne/cm; (17)Enthalpy of Vaporization: 56.7 kJ/mol; (18)Vapour Pressure: 0.000117 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Exact Mass: 235.991007; (21)MonoIsotopic Mass: 235.991007; (22)Topological Polar Surface Area: 61; (23)Heavy Atom Count: 14; (24)Complexity: 272.
Uses of 3,4-Dimethoxybenzenesulfonyl Chloride: It can react with N-methyl-glycine ethyl ester to get [(3,4-dimethoxy-benzenesulfonyl)-methyl-amino]-acetic acid ethyl ester. This reaction needs reagent triethylamine and solvent tetrahydrofuran at ambient temperature. The reaction time is 4.0 hours. The yield is 85%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:ClS(=O)(=O)c1cc(OC)c(OC)cc1
2. InChI:InChI=1/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
3. InChIKey:RSJSYCZYQNJQPY-UHFFFAOYAB
4. Std. InChI:InChI=1S/C8H9ClO4S/c1-12-7-4-3-6(14(9,10)11)5-8(7)13-2/h3-5H,1-2H3
5. Std. InChIKey:RSJSYCZYQNJQPY-UHFFFAOYSA-N