CAS 2845-62-7 Phenylsulphonyl isocyanate (HCID 76096)

Names & identifiers

Preferred name: Phenylsulphonyl isocyanate
IUPAC: N-(oxomethylidene)benzenesulfonamide
English name: BENZENESULFONYL ISOCYANATE
Molecular formula: C7H5NO3S
Molecular weight: 183.18

Names & synonyms

Phenylsulphonyl isocyanateEINECS 220-640-6DTXSID50182648RefChem:861831DTXCID90105139220-640-6Benzenesulfonyl isocyanate2845-62-7phenylsulfonylisocyanateBenzenesulfonylisocyanateN-(oxomethylidene)benzenesulfonamidebenzenesulphonylisocyanate

Show more names

IsocyanatosulfonylbenzenePhenylsulfonyl isocyanate.BENZENESULPHONYL ISOCYANATE(Isocyanatosulfonyl)benzeneBenzenesulfonyl isocyanate,95%Benzenesulfonyl isocyanate 95%Benzenesulfonyl Isocyanate >Benzenesulfonyl isocyanate, 98+%

phenyl sulfonyl isocyanateMFCD00007546benzene sulphonyl isocyanateSCHEMBL7211Benzenesulfonyl isocyanate, 95%AKOS005206912Benzene sulfonyl isocyanatePhenyl sulphonyl isocyanate

Database identifiers

CAS: 2845-62-7
PubChem CID: 76096
DTXSID: DTXSID50182648
EC Number: 220-640-6
Nikkaji: J236.285F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 72 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 278

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 130 °C9 · 130 °C9 mm Hg(lit.)
Density: 1.369 g/mL · 1.369 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.536(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: 2 O, · sol chlorinated, aromatic, and ethereal solvents; reacts violently with H2O, basic and protic solvents.
form: clear liquid
color: Colorless to Almost colorless
Sensitive: Moisture Sensitive
BRN: 743441 · 743441
InChI: 1S/C7H5NO3S/c9-6-8-12(10,11)7-4-2-1-3-5-7/h1-5H
InChIKey: UJYAZVSPFMJCLW-UHFFFAOYSA-N
SMILES: O=C=NS(=O)(=O)c1ccccc1
CAS DataBase Reference: 2845 · 2845-62-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H332-H315-H317-H319-H334
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/22-36/38-42
Safety Statements: 23 · 23-26-36
RIDADR: 2922 · UN 2922 8/PG 1
WGK Germany: 3 · 3
F: 10 · 10-19-21
HazardClass: 6.1 · 6.1
PackingGroup: II
HS Code: 29291000 · 29291000
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 InhalationAcute · Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, 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 (97.7%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 2922 8/PG 1
hs_code: 29291000
risk_code: 20/22-36/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: II
Hazard statements: H302+H332-H315-H317-H319-H334
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

UsesBenzenesulfonyl isocyanate was used in synthesis of sterically hindered derivatives of phenols and alcohols. It was also used in the reaction of semi crystalline poly(ether ether ketone) films with carbonyl selective reagents to produce modified film samples.

General DescriptionBenzenesulfonyl isocyanate reacts with ethanol and phenol to yield normal urethan products.