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| CAS No.: | 2845-62-7 |
|---|---|
| Name: | BENZENESULFONYL ISOCYANATE |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C7H5NO3S |
| Molecular Weight: | 183.188 |
| Synonyms: | Benzenesulfonicacid, anhydride with isocyanic acid (7CI,8CI);Isocyanic acid, anhydride withbenzenesulfonic acid;Phenylsulfonyl isocyanate;Sulfone, isocyanato phenyl; |
| EINECS: | 220-640-6 |
| Density: | 1.31 g/cm3 |
| Boiling Point: | 272 °C at 760 mmHg |
| Flash Point: | 118.3 °C |
| Appearance: | clear colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/22-36/38-42 |
| Safety: | 23-26-36 |
| Transport Information: | UN 2922 |
| PSA: | 71.95000 |
| LogP: | 1.79190 |
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Specification
The Benzenesulfonylisocyanate, with the CAS registry number 2845-62-7, is also known as Phenylsulfonyl isocyanate. It belongs to the product categories of Pharmaceutical Intermediates; Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 220-640-6. This chemical's molecular formula is C7H5NO3S and formula weight is 183.18. What's more, its IUPAC name is N-(oxomethylidene)benzenesulfonamide. It should be sealed and stored in cool and dry places. What's more, it will not decompose according to the specifications and storage.
Physical properties of Benzenesulfonylisocyanate are: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/BCF (pH 5.5): 18.69; (5)ACD/KOC (pH 5.5): 283; (6)#H bond acceptors: 4; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 71.95 Å2; (10)Index of Refraction: 1.574; (11)Molar Refractivity: 45.91 cm3; (12)Molar Volume: 138.9 cm3; (13)Surface Tension: 53.8 dyne/cm; (14)Density: 1.31 g/cm3; (15)Flash Point: 118.3 °C; (16)Enthalpy of Vaporization: 48.97 kJ/mol; (17)Boiling Point: 272 °C at 760 mmHg; (18)Vapour Pressure: 0.0104 mmHg at 25°C.
Preparation: this chemical can be prepared by N,N-bis-trimethylsilanyl-benzenesulfonamide at the temperature of 0°C. This reaction will need reagent phosgene and solvent diethyl ether with the reaction time of 8 hours. The yield is about 88%.
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Uses of Benzenesulfonylisocyanate: it can be used to produce benzenesulfonyl-carbamic acid phenyl ester by heating. It will need solvent CH2Cl2 with the reaction time of 5 hours. The yield is about 95%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. It may cause sensitisation by inhalation, so you should not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer). It is irritating to eyes and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)N=C=O
(2)InChI: InChI=1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
(3)InChIKey: UJYAZVSPFMJCLW-UHFFFAOYSA-N