Grundinformationen
- Standard-SMILES
COc1cc([N+](=O)[O-])ccc1N- InChIKey
GVBHRNIWBGTNQA-UHFFFAOYSA-N- Summenformel
- C7H8N2O3
- Durchschnittliche Molmasse
- 168,15 g/mol
- Monoisotopische Masse
- 168,05349212
Überblick
used as a dye in the textile and printing industries; structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 2-Methoxy-4-nitroaniline
- IUPAC
- 2-methoxy-4-nitroaniline
- Lokaler Name
- 2-Methoxy-4-nitroanilin
- Englischer Name
- 2-Methoxy-4-nitroaniline
- Summenformel
- C7H8N2O3
- Molmasse
- 168.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
97-52-9- PubChem CID
- 7337
- DTXSID
DTXSID0038700- ChEMBL
CHEMBL1518220- UNII
- DPU26P1846
- EC Number
- 202-588-6
- Nikkaji
- J96.207D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 81,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 169
Experimentelle und physikochemische Eigenschaften
Physical Description
CBI
Deep yellow solid; [NTP] Powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 140 · 140-142 °C(lit.)
- Siedepunkt
- 337.07 °C · 337.07°C (rough estimate)
- Dichte
- 1 · 1,211 g/cm3
- Brechungsindex
- 1.601 · 1.6010 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 0.2 g/l · 0.2g/l
- pka
- 1.02 · 1.02±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Yellow to orange
- PH
- 6.2 · 6.2 (0.2g/l, H2O, 20℃)
- Wasserlöslichkeit
- slightly soluble
- BRN
- 879619 · 879619
- InChI
- 1S/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3
- InChIKey
- GVBHRNIWBGTNQA-UHFFFAOYSA-N
- SMILES
- COc1cc(ccc1N)[N+]([O-])=O
- CAS Datenbank
- 97 · 97-52-9(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzenamine, 2-methoxy-4-nitro-(97-52-9)
- EPA chemische Informationen
- 2 · 2-Methoxy-4-nitroaniline (97-52-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 211) of reports.
Warning
H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 211 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: Benzenamine, 2-methoxy-4-nitro-
Benzenamine, 2-methoxy-4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2-methoxy-4-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: 14-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6899
2-Methoxy-4-nitroaniline: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Suspected of being able to induce methemoglobinemia; Of 14 dye-stuff employees with positive patch test reactions to dye-stuffs, only 1 showed sensitization to this compound; Not a skin or eye irritant in rabbits; No evidence of skin sensitization in guinea pig maximization test; No formation of methemoglobin or increased Heinz bodies detected in cats following oral administration; [NTP] A 28-day oral study of rats produced changes in hematology, increased absolute and relative liver and spleen weights, myocardial necrosis, extramedullary hematopoiesis in the spleen, and a NOEL of 30 mg/kg/day; [JECDB] An irritant; May induce methemoglobinemia; Harmful by inhalation; Toxic by ingestion and skin absorption; Suspected mutagen; [Alfa Aesar MSDS] See p-Nitroaniline. See 5-Nitro-o-anisidine.
Hazard Classes and Categories
Acute Tox. 4 (99.1%)
Acute toxicity - category 4
Acute toxicity (Oral) - Category 4
Acute toxicity (Oral) - Category 4
Toxikologische Informationen
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29222900
- RTECS-Nr.
- BZ7170000
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36/37
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Carc. 2
Chemie und Industrie
Verwendung und Herstellung
Uses
Used mainly as an intermediate for Pigment Yellow 74 (azo dye); Also used to dye textiles, as a chromogenic agent in the printing industry, and may have minor applications in histological staining; [NTP] Used to make fine chemicals; [ECHA REACH Registrations]
Textiles (Printing, Dyeing, or Finishing) [Category: Industry]
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzenamine, 2-methoxy-4-nitro-: ACTIVE
Anwendungen
Verwenden2-Methoxy-4-nitroaniline is used as a photometric reagent for the determination of ethinylestradiol (ETE), a semi-synthetic estrogen that is widely used in oral contraceptives.
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