2-Nitrobenzolsulfonylchlorid

2-Nitrobenzenesulfonyl chloride

HCID 15540CAS 1694-92-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)Cl
InChIKey: WPHUUIODWRNJLO-UHFFFAOYSA-N
Summenformel: C6H4ClNO4S
Durchschnittliche Molmasse: 221,62 g/mol
Monoisotopische Masse: 220,95495629

Namen und Bezeichner

Bevorzugter Name: 2-Nitrobenzenesulfonyl chloride
IUPAC: 2-nitrobenzenesulfonyl chloride
Lokaler Name: 2-Nitrobenzolsulfonylchlorid
Englischer Name: 2-Nitrobenzenesulfonyl chloride
Summenformel: C6H4ClNO4S
Molmasse: 221.62

Namen und Synonyme

2-Nitrobenzenesulfonyl chloride1694-92-4o-Nitrophenylsulfonyl chlorideBenzenesulfonyl chloride, 2-nitro-2-Nitrobenzenesulphonyl chlorideBenzenesulfonyl chloride, o-nitro-P2E4YZ9H2YNSC-12991DTXSID4061888RefChem:477194DTXCID3035424216-907-1

Weitere Namen anzeigen

o-Ns-Cl2-NitrobenzenesuLo-Nitro Sulfo Chloride2-Nitro-benzenesulfonylOrtho Nitro Sulfo Chlorideo-Nitro Benzene Sulfo Chloride2-nitro-benzenesulfonylchlorid

2-nitrobenzene-1-sulfonyl chlorideo-Nitrobenzenesulfonyl chloride2-nitro-benzenesulfonyl chlorideBenzenesulfonyl chloride, nitro-MFCD000074302-nitrophenylsulfonyl chloridechloro(2-nitrophenyl)sulfone2-Nitrobenzenesulfonylchloride

Datenbank-Bezeichner

CAS: 1694-92-4
PubChem CID: 15540
DTXSID: DTXSID4061888
UNII: P2E4YZ9H2Y
EC Number: 216-907-1
Nikkaji: J62.947B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 88,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 291

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesCrystal structure

Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-67 °C(lit.)
Siedepunkt: 350.6 · 350.6±25.0 °C(Predicted)
Dichte: 1.606 · 1.606±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Orange
Wasserlöslichkeit: Soluble in toluene, tetrahydrofuran, methylene chloride, ethyl acetate and dimethylformamide. Insoluble in water.
BRN: 521155 · 521155
InChI: InChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKey: WPHUUIODWRNJLO-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=CC=C1[N+]([O-])=O
CAS Datenbank: 1694 · 1694-92-4(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzenesulfonyl chloride, 2-nitro- (1694-92-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (41.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 90 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 01-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29449

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Sigma-Aldrich MSDS] See Nitrobenzene and Benzenesulfonyl chloride.

Hazard Classes and CategoriesAcute Tox. 4 (41.1%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 21
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34
hazard_code: C
hazard_note: Corrosive/Moisture Sensitive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 4.1A - Other explosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfonyl chloride, 2-nitro-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2-Nitrobenzenesulfonyl chloride acts as a reagent to form 2-nitrobenzenesulfonyl derivatives of alcohols and amines. It is also involved in the selective cleavage with thiophenol without displacement of the nitro group. Further, it is used in the preparation of renin inhibitors. In addition to this, it finds application as an anticonvulsant.