Grundinformationen
- 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
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
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
121-03-9- PubChem CID
- 8458
- DTXSID
DTXSID4026975- ChEMBL
CHEMBL3183957- ChEBI
CHEBI:67120- UNII
- JBO1Z0PMOH
- EC Number
- 204-445-3
- Nikkaji
- J10.070F、J301.855E
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
Physical Description
Other Solid; Dry Powder
Solid; [HSDB] Pale brown odorless crystalline powder; [MSDSonline]
Physikochemische Eigenschaften
- Schmelzpunkt
- 135 °C · 135°C
- Siedepunkt
- 500 °C · 500°C (rough estimate)
- Dichte
- 1.604 · 1.6040 (rough estimate)
- Dampfdruck
- 0 Pa · 0Pa at 20℃
- Brechungsindex
- 1.61 · 1.6100 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Methanol (Slightly), Water (Slightly)
- Aggregatzustand
- Solid
- pka
- -1.14 · -1.14±0.33(Predicted)
- Farbe
- Very Dark Brown
- Wasserlöslichkeit
- 667 g/L · 667g/L at 23℃
- InChI
- InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
- InChIKey
- ZDTXQHVBLWYPHS-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C
- CAS Datenbank
- 121 · 121-03-9(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · Benzenesulfonic acid, 2-methyl-5-nitro- (121-03-9)
Sicherheit und Regulatorisches
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];H314 (19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation];H315 (81%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (80.1%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (80.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
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.;Reported as not meeting GHS hazard criteria per 1 of 221 reports by companies.;There are 8 notifications provided by 220 of 221 reports by companies with hazard statement code(s).;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
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)
Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
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.
Hazard Classes and Categories
Acute Tox. 4 (80.1%);Skin Corr. 1B (19%);Skin Irrit. 2 (81%);Skin Sens. 1B (80.1%);Eye Dam. 1 (80.5%)
Acute toxicity (Oral) - Category 4;Skin corrosion/irritation - Category 1;Serious eye damage/eye irritation - Category 1
Regulatorische Informationen
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)
Status: Active Update: 11-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14674;Status: Active Update: 17-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6891;Status: Active Update: 22-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8159;Status: Active Update: 21-01-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7610
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.
Sicherheitsdaten
- tsca
- TSCA listed
- ridadr
- 3261
- hs_code
- 2904.99.4700
- RTECS-Nr.
- DB7175000
- risk_code
- 34-41-43-36-22
- Toxizität
- rat,LD50,oral,3710mg/kg (3710mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1055, 1986.
- hazard_code
- Xn
- safety_code
- 26-36/37/39-39-36/37
- hazard_class
- 8
- packing_group
- III
- Giftige Stoffe Daten
- 121-03-9(Hazardous Substances Data)
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden5-Nitro-o-toluenesulfonic Acid is a precursor to 4,4''-dinitrostilbene-2,2''-disulfonic acid in fluorescent whitener.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: The arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4.
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