4-Nitrobenzolsulfonylchlorid

4-Nitrobenzenesulfonyl chloride

HCID 7404CAS 98-74-8

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1
InChIKey: JXRGUPLJCCDGKG-UHFFFAOYSA-N
Summenformel: C6H4ClNO4S
Durchschnittliche Molmasse: 221,62 g/mol
Monoisotopische Masse: 220,95495629

Überblick

used to detect and characterize trace amounts of biologically active steroids, such as estrogens, androgens and neuroactive steroids; structure in first source

Namen und Bezeichner

Bevorzugter Name: 4-Nitrobenzenesulfonyl chloride
IUPAC: 4-nitrobenzenesulfonyl chloride
Lokaler Name: 4-Nitrobenzolsulfonylchlorid
Englischer Name: 4-Nitrobenzenesulfonyl chloride
Summenformel: C6H4ClNO4S
Molmasse: 221.62

Namen und Synonyme

4-Nitrobenzenesulfonyl chloride98-74-8Benzenesulfonyl chloride, 4-nitro-4-Nitrobenzenesulphonyl chlorideP-NITROBENZENESULFONYL CHLORIDEBenzenesulfonyl chloride, p-nitro-AI3-52248NSC-13065ZU5JD6BHB3DTXSID4059178NBSO2ClRefChem:565055

Weitere Namen anzeigen

NsClNosylchloride4-NSCl, 99%min4-NitrobenzenesuL4-Nitrobenzenesulfonnosyl ch202-697-9loride

DTXCID1049061202-697-94-nitrobenzene-1-sulfonyl chloride4-Nitrobenzenesulfonylchloride4-Nitrophenylsulfonyl chloride4-nitrobenzenesulphonylchloridep-Nitrophenylsulfonyl chloride4-Nitrobenzenesulfonic acid chloride

Datenbank-Bezeichner

CAS: 98-74-8
PubChem CID: 7404
DTXSID: DTXSID4059178
ChEMBL: CHEMBL4753649
UNII: ZU5JD6BHB3
EC Number: 202-697-9
Nikkaji: J145.068I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 88,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 283

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials PropertiesChemical shift

Physical DescriptionLight yellow crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 75 °C · 75 °C
Siedepunkt: 143 · 143-144 °C (1.5002 mmHg)
Dichte: 1.602 · 1.602 (estimate)
Dampfdruck: 0.009 Pa · 0.009Pa at 20℃
Brechungsindex: 1.6 · 1.6000 (estimate)
Flammpunkt: 143 · 143-144°C/1.5mm
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Toluene
Aggregatzustand: Powder
Farbe: yellow
PH: 1 · 1 (H2O, 20℃)
Wasserlöslichkeit: Insoluble
BRN: 746543 · 746543
Stabilität: Moisture Sensitive
InChI: 1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKey: JXRGUPLJCCDGKG-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(cc1)S(Cl)(=O)=O
LogP: 2.1 at · 2.1 at 20℃
CAS Datenbank: 98 · 98-74-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Nitrobenzenesulphonyl chloride(98-74-8)
EPA chemische Informationen: 4 · Benzenesulfonyl chloride, 4-nitro- (98-74-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.

Danger

H314 (95.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Cease Manufacture Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27400

4-Nitrobenzenesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySlowly hydrolyzed by water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 2-Nitrobenzenesulfonyl chloride.

Hazard Classes and CategoriesSkin Corr. 1B (95.5%)