Basic information
- Name:
Chlorosulfonyl isocyanate
- CAS No.:
1189-71-5
- Molecular Structure:
- Formula:
- CClNO3S
- Molecular Weight:
- 141.5336
- Deleted CAS:
- 134273-64-6
- 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:
C- Risk Codes:
- 14-22-34-42-20/22
- Safety Description:
- 23-26-30-36/37/39-45 Details
- Transport Information:
- UN 3265 8/PG 2
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Chemistry
The molecular structure of Chlorosulfonyl isocyanate (CAS NO.1189-71-5):
IUPAC Name: N-(Oxomethylidene)sulfamoyl chloride
Molecular Weight: 141.5336 g/mol
Molecular Formula: CClNO3S
Density: 1.77 g/cm3
Melting Point: −44 °C(lit.)
Boiling Point: 107 °C at 760 mmHg
Flash Point: 18.5 °C
Index of Refraction: 1.549
Molar Refractivity: 25.4 cm3
Molar Volume: 79.7 cm3
Surface Tension: 67.1 dyne/cm
Enthalpy of Vaporization: 33.16 kJ/mol
Vapour Pressure: 32.2 mmHg at 25 °C
Storage Temp.: 0-6 °C
Water Solubility: reacts violently exothermic
XLogP3-AA: 1.5
H-Bond Acceptor: 4
Rotatable Bond Count: 1
Exact Mass: 140.928741
MonoIsotopic Mass: 140.928741
Topological Polar Surface Area: 63.6
Heavy Atom Count: 7
Canonical SMILES: C(=NS(=O)(=O)Cl)=O
InChI: InChI=1S/CClNO3S/c2-7(5,6)3-1-4
InChIKey: WRJWRGBVPUUDLA-UHFFFAOYSA-N
EINECS: 214-715-2
Product Categories: Pharmaceutical Intermediates; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry; Cyanogen chloride derivatives; Hydrocyanic acid derivatives
Uses
Chlorosulfonyl isocyanate (CAS NO.1189-71-5) 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.
Production
Chlorosulfonyl isocyanate is prepared by treating cyanogen chloride with sulfur trioxide, the product being distilled directly from the reaction mixture.
SO3 + ClCN → ClSO2NCO
Safety Profile
Hazard Codes: 
C
Risk Statements: 14-22-34-42-20/22
R14 :Reacts violently with water.
R22:Harmful if swallowed.
R34:Causes burns.
R42:May cause sensitization by inhalation.
R20/22:Harmful by inhalation and if swallowed.
Safety Statements: 23-26-30-36/37/39-45
S23:Do not breathe vapour.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S30:Never add water to this product.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3265 8/PG 2
WGK Germany: 3
F: 10-21-19
HazardClass: 8
PackingGroup: II
HS Code: 28510080
A very strong irritant. Reacts violently with water or moist air forming CO2, H2NS3OH, and HCl. When heated to decomposition it emits toxic fumes of Cl−, SOx, and NOx.
Specification
Chlorosulfonyl isocyanate (CAS NO.1189-71-5) is also named as isocyanatosulfuryl chloride ; N-Chlorosulfonyl isocyanate ; Sulfurisocyanatidoyl chloride ; Sulfuryl chloride isocyanate . Chlorosulfonyl isocyanate (CAS NO.1189-71-5) is clear liquid.