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1189-71-5

Basic Information
CAS No.: 1189-71-5
Name: Chlorosulfonyl isocyanate
Molecular Structure:
Molecular Structure of 1189-71-5 (Chlorosulfonyl isocyanate)
Formula: CClNO3S
Molecular Weight: 141.5336
Synonyms: CSI;Chlorosulfuric acid, anhydride with isocyanic acid;Chlorosulphonyl isocyanate;Sulfuryl chlorideisocyanate;Isocyanic acid, anhydride with chlorosulfuric acid;N-Chlorosulfonyl isocyanate;N-Chlorosulphonyl isocyanate;Sulfonyl chlorideisocyanate;Isocyanicacid, anhydride with chlorosulfonic acid (6CI);
EINECS: 214-715-2
Density: 1.77 g/cm3
Melting Point: -44 °C
Boiling Point: 107 °C at 760 mmHg
Flash Point: 18.5 °C
Solubility: reacts violently exothermic in water
Appearance: Clear liquid
Hazard Symbols: CorrosiveC
Risk Codes: 14-22-34-42-20/22
Safety: 23-26-30-36/37/39-45
Transport Information: UN 3265 8/PG 2
PSA: 71.95000
LogP: 0.88660
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Specification

The Chlorosulfonyl isocyanate, with the CAS registry number 1189-71-5,is also known as N-Carbonylsulfamyl chloride; CSI. It belongs to the product categories of Synthetic Organic Chemistry;Cyanogen chloride derivatives;Hydrocyanic acid derivatives. Its EINECS number is 214-715-2. This chemical's molecular formula is CClNO3S and molecular weight is 141.53. What's more,Its systematic name is Chlorosulphonyl isocyanate .It is a colourless Clear liquid which is a highly reactive chemical for chemical synthesis, and it is used as an intermediate used for production of antibiotics (Cefuroxime, penems), polymers as well as agrochemicals.And it is a reagent for modification of polymers used in preparation of membranes. Chlorosulfonyl isocyanate is used for the preparation of β-lactams, some of which are medicinally important. It is also widely used in the synthetic of antibiotics, agricultural chemicals, polymers, etc.

Physical properties about Chlorosulfonyl isocyanate are:
(1)ACD/LogP:  0.776; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  0.78; (4)ACD/LogD (pH 7.4):  0.78; (5)ACD/BCF (pH 5.5):  2.29; (6)ACD/BCF (pH 7.4):  2.29; (7)ACD/KOC (pH 5.5):  63.00; (8)ACD/KOC (pH 7.4):  63.00; (9)#H bond acceptors:  4; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  1; (12)Index of Refraction:  1.55; (13)Molar Refractivity:  25.408 cm3; (14)Molar Volume:  79.774 cm3; (15)Surface Tension:  67.1389999389648 dyne/cm; (16)Density:  1.774 g/cm3; (17)Flash Point:  18.514 °C; (18)Enthalpy of Vaporization:  33.155 kJ/mol; (19)Boiling Point:  107 °C at 760 mmHg; (20)Vapour Pressure:  32.2120018005371 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:ClS(=O)(=O)/N=C=O;
(2)Std. InChI:InChI=1S/CClNO3S/c2-7(5,6)3-1-4;
(3)Std. InChIKey:WRJWRGBVPUUDLA-UHFFFAOYSA-N;

Safety Information of Chlorosulfonyl isocyanate:
The Chlorosulfonyl isocyanate is Reacts violently with water and harmful by inhalation and if swallowed. It may cause sensitization by inhalation. So do not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you use it ,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.) .And never add water to this product.

Production of Chlorosulfonyl isocyanate :
Chlorosulfonyl isocyanate is prepared by treating cyanogen chloride with sulfur trioxide, the product being distilled directly from the reaction mixture.
SO3 + ClCN → ClSO2NCO