Grundinformationen
- Standard-SMILES
COc1ccc2nc(N)sc2c1- InChIKey
KZHGPDSVHSDCMX-UHFFFAOYSA-N- Summenformel
- C8H8N2OS
- Durchschnittliche Molmasse
- 180,23 g/mol
- Monoisotopische Masse
- 180,03573388
Überblick
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 2-Amino-6-methoxybenzothiazole
- IUPAC
- 6-methoxy-1,3-benzothiazol-2-amine
- Lokaler Name
- 6-Methoxybenzothiazol-2-ylamin
- Englischer Name
- 2-Amino-6-methoxybenzothiazole
- Summenformel
- C8H8N2OS
- Molmasse
- 180.23
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1747-60-0- PubChem CID
- 15630
- DTXSID
DTXSID9024485- ChEMBL
CHEMBL97797- UNII
- LAT2842YVX
- EC Number
- 217-130-0
- Nikkaji
- J37.323K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 76,4 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 167
Experimentelle und physikochemische Eigenschaften
Physical Description
2-amino-6-methoxybenzothiazole is a fine off-white to light tan powder. (NTP, 1992)
Off-white to light tan solid; [CAMEO] Powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 165 · 165-167 °C (lit.)
- Siedepunkt
- 240 °C · 240°C
- Dichte
- 1.2425 · 1.2425 (rough estimate)
- Brechungsindex
- 1.569 · 1.5690 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- very slightly in Methanol
- pka
- 1 · pK1: 4.50(+1) (25°C)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to beige
- Wasserlöslichkeit
- 0.1 g/100 · <0.1 g/100 mL at 21 ºC
- Stabilität
- Stable, but may be light sensitive. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10)
- InChIKey
- KZHGPDSVHSDCMX-UHFFFAOYSA-N
- SMILES
- S1C2=CC(OC)=CC=C2N=C1N
- CAS Datenbank
- 1747 · 1747-60-0(CAS DataBase Reference)
- EPA chemische Informationen
- 2 · 2-Amino-6-methoxybenzothiazole (1747-60-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 4.1% (2 of 49) of reports.
Warning
H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 2-Benzothiazolamine, 6-methoxy-
Status: Active Update: 07-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33192
2-Benzothiazolamine, 6-methoxy-: 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.
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29342080
- RTECS-Nr.
- DL2100000
- risk_code
- 22-36/37/38-20/21/22
- Toxizität
- mouse,LD50,intravenous,140mg/kg (140mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 105, Pg. 486, 1952.
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden2-Amino-6-methoxybenzothiazole was used as building block in the syntheses of novel series of Schiff bases and 4-thiazolidinones. It was used in the synthesis of 2-cyano-6-methoxybenzothiazole, key intermediate for the synthesis of firefly luciferin.
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