7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
Grundinformationen
- CAS
130-17-6- Standard-SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O- InChIKey
KGZUHYIHYBDNLC-UHFFFAOYSA-N- Summenformel
- C14H12N2O3S2
- Durchschnittliche Molmasse
- 320,4 g/mol
- Monoisotopische Masse
- 320,0289346
Überblick
2-(4-aminophenyl)-6-methylbenzothiazole sulfonic acid is a brownish-yellow powder. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
- IUPAC
- 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
- Englischer Name
- 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
- Summenformel
- C14H12N2O3S2
- Molmasse
- 320.39
Namen und Synonyme
130-17-6Dehydrothio-p-toluidinesulfonic acidp-(6-Methyl-7-sulfobenzothiazole)aniline2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acidDTXSID00245013ZPZ8EA7RKNSC 44566NSC 2033872-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid2-(p-Aminophenyl)-6-methylbenzothiazolyl-7-sulfonic acid
Weitere Namen anzeigen
Dehydrothio-4-Toluidine sulfonic Acid3-MONOSULFONICACID2-(4-Aminophenyl)-6-methyl-1dehydrothio-p-aminotoluenesulfonate2-(4-aminophenyl)-6-methylbenzothiazDEHYDROTHIO-P-TOLUIDINE SULPHONIC ACIDDEHYDROTHIO-P-TOLUIDINE-3-SULFONIC ACIDDEHYDRO THIO PARA TOLUIDINE SULFONIC ACID
7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-EINECS 204-979-7NSC-203387BRN 03133902-(4-Aminophenyl)-6-methylbenzothiazole sulfonic acidDTXCID804501EC 204-979-72-27-00-00492 (Beilstein Handbook Reference)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 130 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 21
- Formalladung
- 0
- Komplexität
- 471
Experimentelle und physikochemische Eigenschaften
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Pointgreater than 572 °F (NTP, 1992)
Physical Description
2-(4-aminophenyl)-6-methylbenzothiazole sulfonic acid is a brownish-yellow powder. (NTP, 1992)
Dry Powder; Other Solid
Collision Cross Section185.9 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0024501]
Physikochemische Eigenschaften
- Schmelzpunkt
- 300 °C · 300 °C
- Dichte
- 1.3833 · 1.3833 (rough estimate)
- Brechungsindex
- 1.714 · 1.7140 (estimate)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- Crystalline
- pka
- -0.28 · -0.28±0.40(Predicted)
- PH
- 4.9 at · 4.9 at 20℃ and 14.9mg/L
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 0.7% (1 of 152) of reports.
Warning
H302 (25.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl- 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: 2-(4-aminophenyl)-6-methylbenzothiazole-7-sulphonic acid (EC: 204-979-7)
DOT LabelPoison
Fire HazardsFlash point data for this compound are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound may emit very toxic fumes of SOx and NOx. (NTP, 1992)
Reactive GroupAmines, Phosphines, and Pyridines
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (25.7%)
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesIntermediate
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-: ACTIVE
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