4-Nitrotoluol-2-sulfonsure
2-Methyl-5-nitrobenzenesulfonic acid
Grundinformationen
- CAS
121-03-9- Standard-SMILES
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O- InChIKey
ZDTXQHVBLWYPHS-UHFFFAOYSA-N- Summenformel
- C7H7NO5S
- Durchschnittliche Molmasse
- 217,2 g/mol
- Monoisotopische Masse
- 217,0044935
Überblick
4-nitrotoluene-2-sulfonic acid is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methyl-5-nitrobenzenesulfonic acid
- IUPAC
- 2-methyl-5-nitrobenzenesulfonic acid
- Lokaler Name
- 4-Nitrotoluol-2-sulfonsure
- Englischer Name
- 4-Nitrotoluene-2-sulfonic Acid
- Summenformel
- C7H7NO5S
- Molmasse
- 217.2
Namen und Synonyme
2-METHYL-5-NITROBENZENESULFONIC ACID121-03-9p-Nitrotoluene-o-sulfonic acid4-Nitrotoluene-2-sulfonic acid5-Nitro-o-toluenesulfonic acidPntos4-Nitro-2-toluenesulfonic acidBenzenesulfonic acid, 2-methyl-5-nitro-5-Nitro-2-methylbenzenesulfonic acido-Toluenesulfonic acid, 5-nitro-Kyselina 4-nitrotoluen-2-sulfonovaDTXSID4026975
Weitere Namen anzeigen
PNOTSA4-Nitrotoluol-2-acidLABOTEST-BB LT000529334-Nitro-2-sulfotoluene5-nitro-o-toluenesulfonicac5-nitro-o-toluenesulfonicaciToluenesulfonic acid, 5-nitr4-Nitrotoluenesulfonic Acid
JBO1Z0PMOH2-Toluenesulfonic acid, 5-nitroNSC-9580DTXCID506975CHEBI:67120RefChem:26006204-445-34-Nitrotoluene-2-sulphonic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 109 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 314
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
Color/FormPRISMS OR PLATES FROM WATER
SolubilityVERY SOL IN WATER, ALCOHOL, ETHER, CHLOROFORM
Flash PointFlash point > 133 °C
Melting Point133.5 °C
Physical Description
Other Solid; Dry Powder
Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]
Collision Cross Section138.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4026975]
Physikochemische Eigenschaften
- Schmelzpunkt
- 135 °C · 135°C
- Siedepunkt
- 500 °C · 500°C (rough estimate)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 221) of reports.
Danger
H302 (80.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P332+P317, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 221 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Gefahrenhinweise
Regulatory Information
Chemical: Benzenesulfonic acid, 2-methyl-5-nitro-
Benzenesulfonic acid, 2-methyl-5-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-methyl-5-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 4-nitrotoluene-2-sulphonic acid (EC: 204-445-3)
Benzenesulfonic acid, 2-methyl-5-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryA moderate skin irritant; A strong eye irritant, according to animal studies; Handled by workers as a wetcake so no dust is generated; Wetcake is corrosive to skin since it contains sulfuric acid; [IUCLID] May cause irritation; [MSDSonline]
Hazard Classes and Categories
Acute Tox. 4 (80.1%)
Acute toxicity (Oral) - Category 4
Chemie und Industrie
Verwendung und Herstellung
UsesUsed in the chemical industry as a coloring agent and intermediate; [IUCLID]
U.S. Production2023: <50,000 lb
General Manufacturing InformationBenzenesulfonic acid, 2-methyl-5-nitro-: ACTIVE
Anwendungen
Verwenden5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
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