3-Nitrobenzolsulfonsure

3-Nitrobenzenesulfonic acid

HCID 7387CAS 98-47-5

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIKey: ONMOULMPIIOVTQ-UHFFFAOYSA-N
Summenformel: C6H5NO5S
Durchschnittliche Molmasse: 203,17 g/mol
Monoisotopische Masse: 202,98884326

Überblick

RN for 3-nitrobenzenesulfonic acid

Namen und Bezeichner

Bevorzugter Name: 3-Nitrobenzenesulfonic acid
IUPAC: 3-nitrobenzenesulfonic acid
Lokaler Name: 3-Nitrobenzolsulfonsure
Englischer Name: 3-Nitrobenzenesulfonic acid
Summenformel: C6H5NO5S
Molmasse: 203.17

Namen und Synonyme

3-NITROBENZENESULFONIC ACID98-47-5DTXSID3048079RefChem:95021DTXCID8028050202-671-7m-Nitrobenzenesulfonic acidBenzenesulfonic acid, 3-nitro-3-Nitrobenzenesulphonic acidm-Nitrobenzensulfonic acidKyselina 3-nitrobenzensulfonovaBenzenesulfonic acid, m-nitro-

Weitere Namen anzeigen

NSC 1662843-nitrophenylsulfonicacidm-nitro-benzenesulfonicacim-Nitrophenylsulfonic acid3-nitro-benzenesulfonicaci3-nitrobenzenesulphonicacidMETA-NITROBENZENESULPHONICACID

3-nitrobenzene-1-sulfonic acidKyselina nitrobenzen-m-sulfonovaMFCD000643833-Nitrophenylsulfonic acidCCRIS 3131EINECS 202-671-7m-nitrobenzene sulfonic acidBRN 0647983

Datenbank-Bezeichner

CAS: 98-47-5
PubChem CID: 7387
DTXSID: DTXSID3048079
ChEMBL: CHEMBL3306825
EC Number: 202-671-7
Nikkaji: J54.506F、J877.310F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0
Polarare Oberfläche (TPSA): 109 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 287

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids

Physical DescriptionCrystalline powder; [TCI America MSDS]

Ionization Efficiency · 6 Einträge

Negative

0.8

10.5

Agilent 6495

Electrospray ionization

ammonia (10nM)

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-104℃
Dichte: 1.637 · 1.637
Brechungsindex: 1.538 · 1.5380 (estimate)
Wasserlöslichkeit: Completely soluble in water
Aggregatzustand: solid
pka: -1.21 · -1.21±0.18(Predicted)
Farbe: White to Light yellow
CAS Datenbank: 98 · 98-47-5(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzenesulfonic acid, 3-nitro- (98-47-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, 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.

Gefahrenhinweise

Hazards SummaryA mild skin and severe eye irritant; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [TCI America MSDS] See Trinitrobenzenesulfonic acid. See Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (66.7%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

tsca: TSCA listed
ridadr: 2305
hs_code: 2904990090
RTECS-Nr.: DB7190000
risk_code: 34
safety_code: 26-36/37/39
hazard_class: 8
packing_group: II

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenesulfonic acid, 3-nitro-: ACTIVE

Anwendungen · 2 Einträge

VerwendenOrganic synthesis. The sodium salt is a protective antireduction agent.

Verwenden3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.