4-Nitrobenzolsulfonsure

4-Nitrobenzenesulfonic acid

HCID 8740CAS 138-42-1

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N
Summenformel: C6H5NO5S
Durchschnittliche Molmasse: 203,17 g/mol
Monoisotopische Masse: 202,98884343

Namen und Bezeichner

Bevorzugter Name: 4-Nitrobenzenesulfonic acid
IUPAC: 4-nitrobenzenesulfonic acid
Lokaler Name: 4-Nitrobenzolsulfonsure
Englischer Name: 4-Nitrobenzenesulfonic acid
Summenformel: C6H5NO5S
Molmasse: 203.17

Namen und Synonyme

4-NITROBENZENESULFONIC ACID138-42-1Benzenesulfonic acid, 4-nitro-p-Nitrobenzenesulfonic acid4-Nitrobenzenesulfonatep-Nitrophenylsulfonic acid4-Nitrobenzenesulphonic acidBenzenesulfonic acid, p-nitro-F26NQB9BJENSC-5376DTXSID3059682p-NBS

Weitere Namen anzeigen

4-NITROBENZENESULFONIC ACID HYDRATEZidovudine impurity Jp-Nitrobenzenesulfonicp-Nitrobenzenesulfonate4-nitro-benzenesulfonicaci

para-nitrobenzenesulfonateRefChem:525925DTXCID7034462205-329-54-Nitro-benzenesulfonic acid4-nitrobenzene-1-sulfonic acidMFCD00041886NSC 5376

Datenbank-Bezeichner

CAS: 138-42-1
PubChem CID: 8740
DTXSID: DTXSID3059682
UNII: F26NQB9BJE
EC Number: 205-329-5
Nikkaji: J184.411C、J343.205J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 109 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 279

Experimentelle und physikochemische Eigenschaften

Physical DescriptionNearly white solid; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-112 °C
Dichte: 1.548 · 1.548 (estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit: DMSO (Slightly, Sonicated), Water (Slightly)
pka: -1.38 · -1.38±0.50(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Beige to yellow-orange
Wasserlöslichkeit: 476 g/L · 476g/L(100.5 ºC)
CAS Datenbank: 138 · 138-42-1(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzenesulfonic acid, 4-nitro- (138-42-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS] See 2-Methyl-5-nitrobenzenesulfonic acid, 3-Nitrobenzenesulfonic acid, and Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (33.3%)；Eye Dam. 1 (66.7%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

Sicherheitsdaten

tsca: TSCA listed
ridadr: UN 2305 (NITROBENZENESULPHONIC ACID)
hs_code: 29049090
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive/Irritant
safety_code: 37/39-26
hazard_class: 8
packing_group: II

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfonic acid, 4-nitro-: ACTIVE

Anwendungen

Verwenden4-Nitrobenzenesulfonic acid is less important than the ortho and meta isomers because sulfanilic acid and its derivatives are readily available from aniline and acetanilide.

Verwenden4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.