4-Chlorobenzenesulfonyl isocyanate
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Basic information
- CAS
5769-15-3- Standard SMILES
O=C=NS(=O)(=O)c1ccc(Cl)cc1- InChIKey
JGHDVROWMPBQSR-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3S
- Average molar mass
- 217.63 g/mol
- Monoisotopic mass
- 216.96004167
Names & identifiers
- Preferred name
- 4-Chlorobenzenesulfonyl isocyanate
- IUPAC
- 4-chloro-N-(oxomethylidene)benzenesulfonamide
- English name
- 4-Chlorobenzenesulfonyl isocyanate
- Molecular formula
- C7H4ClNO3S
- Molecular weight
- 217.63
Names & synonyms
4-Chlorobenzenesulfonyl isocyanatep-Chlorobenzenesulfonyl isocyanateDTXSID60206389RefChem:292104DTXCID10128880623-562-4JGHDVROWMPBQSR-UHFFFAOYSA-N5769-15-34-chloro-N-(oxomethylidene)benzenesulfonamideMFCD000099784-chlorobenzensulfonyl isocyanate(4-chlorophenyl)sulfonylisocyanate
Show more names
CPSl4-Chlorophenylsulfonyl isocyanate4-CHLOROBENZENESULPHONYL ISOCYANATE(4-Chlorophenylsulfonyl) isocyanate4-Chlorobenzenesulfonylisocyanate,97%4-CHLOROBENZENESULFONYL ISOCYANATE 97%4-Chlorobenzenesulphonyl isocyanate-97%
4-Chlorobenzenesulfonylisocyanate4-chlorobenzene-1-sulfonyl isocyanatep-chlorophenylsulfonylisocyanatep-chlorobenzenesulfonylisocyanateSCHEMBL1125078p-chlorophenylsulfonyl isocyanate4-chlorbenzenesulfonyl isocyanate4-chlorobenzene sulfonylisocyanate
Database identifiers
- CAS
5769-15-3- PubChem CID
- 138587
- DTXSID
DTXSID60206389- EC Number
- 623-562-4
- Nikkaji
- J150.092I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.9
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 307
Physicochemical properties
- Boiling point
- 121 °C/0.5 · 121 °C/0.5 mmHg (lit.)
- Density
- 1.457 g/mL · 1.457 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.558(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Refrigerator (+4°C) + Flammables area
- Sensitive
- Moisture Sensitive
- BRN
- 516520 · 516520
- InChI
- 1S/C7H4ClNO3S/c8-6-1-3-7(4-2-6)13(11,12)9-5-10/h1-4H
- InChIKey
- JGHDVROWMPBQSR-UHFFFAOYSA-N
- SMILES
- Clc1ccc(cc1)S(=O)(=O)N=C=O
- CAS DataBase Reference
- 5769 · 5769-15-3(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · 4-Chlorobenzenesulfonyl isocyanate(5769-15-3)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3265 8/PG 1
- hs_code
- 29350090
- risk_code
- 20/21/22-34-10
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45-25-16
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H302-H312-H314-H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Chemistry & industry
Applications
Uses4-Chlorobenzenesulfonyl isocyanate is a useful intermediate for organic synthesis and other chemical processes.
Uses4-Chlorobenzenesulfonyl isocyanate may be used as starting reagent in the synthesis of 2-chloroethyl 4-chlorobenzenesulfonyl carbamate and 1-chloro-2-propyl 4-chlorobenzenesulfonyl carbamate.
General Description4-Chlorobenzenesulfonyl isocyanate is an isocyanate derivative.
Related reactions
49 records
Compound notes
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