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6-Ethoxybenzothiazol-2-ylamin

Amino-6-ethoxybenzothiazole, 2-

HCID 7192
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Grundinformationen

CAS
94-45-1
Standard-SMILES
CCOc1ccc2nc(N)sc2c1
InChIKey
KOYJWFGMEBETBU-UHFFFAOYSA-N
Summenformel
C9H10N2OS
Durchschnittliche Molmasse
194,26 g/mol
Monoisotopische Masse
194,05138394

Überblick

2-amino-6-ethoxybenzothiazole is an off-white powder. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
Amino-6-ethoxybenzothiazole, 2-
IUPAC
6-ethoxy-1,3-benzothiazol-2-amine
Lokaler Name
6-Ethoxybenzothiazol-2-ylamin
Englischer Name
2-Amino-6-ethoxybenzothiazole
Summenformel
C9H10N2OS
Molmasse
194.25

Namen und Synonyme

2-AMINO-6-ETHOXYBENZOTHIAZOLE94-45-12-Benzothiazolamine, 6-ethoxy-6-Ethoxy-2-aminobenzothiazoleBenzothiazole, 2-amino-6-ethoxy-6-Ethoxy-2-benzothiazolamineEINECS 202-333-96-Ethoxybenzothiazol-2-ylamineDTXSID9024481Amino-6-ethoxybenzothiazole, 2-NSC 287316-ethoxy-1,3-benzothiazol-2-ylamine
Weitere Namen anzeigen
C9H10N2OSASISCHEM B88986AKOS BBS-00005697IFLAB-BB F0863-0001TIMTEC-BB SBB003602LABOTEST-BB LT00138932
DTXCID004481D621HZ191DNSC-28731(6-ETHOXYBENZOTHIAZOL-2-YL)AMINE6-ethoxybenzo[d]thiazol-2-amine6-ETHOXYBENZO(D)THIAZOL-2-AMINEBENZOTHIAZOLE, 1-AMINO-5-ETHOXY-RefChem:557517

Datenbank-Bezeichner

CAS
94-45-1
PubChem CID
7192
DTXSID
DTXSID9024481

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,8
Polarare Oberfläche (TPSA)
76,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
2
Schwere Atome
13
Formalladung
0
Komplexität
179

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.4
Solubilityless than 1 mg/mL at 73 °F (NTP, 1992)
Melting Point322 to 325 °F (NTP, 1992)
Physical Description2-amino-6-ethoxybenzothiazole is an off-white powder. (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
161 · 161-163 °C (lit.)
Siedepunkt
356.1 · 356.1±34.0 °C(Predicted)
Dichte
1.2164 · 1.2164 (rough estimate)
Brechungsindex
1.68 · 1.6800 (estimate)
storage temp.
2 · 2-8°C(protect from light)
pka
4.75 · 4.75±0.10(Predicted)
Aggregatzustand
Liquid

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 · 4 Einträge

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: 2-Benzothiazolamine, 6-ethoxy-
Fire HazardsFlash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Health HazardsACUTE/CHRONIC HAZARDS: When heated to decomposition this compound may emit toxic fumes of NOx and SOx. (NTP, 1992)
Reactive GroupAmines, Phosphines, and Pyridines
Reactivity Profile · 1 Eintrag

An amine, organosulfide. Organosulfides are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.

Chemie und Industrie

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Cupric thiocyanate4-Ethoxyphenylthioharnstoff2-Amino-benzothiazol-6-olBromethanKaliumthiocyanatNatriumthiocyanat6-Methoxybenzothiazol-2-ylaminTrichlormethan4-Ethoxyanilin

Nachgelagerte Produkte

3-(3-Amino-3-oxopropyl)-2-[[4-(diethylamino)phenyl]azo]-6-ethoxybenzothiazoliumchloridN-(6-Ethoxybenzothiazol-2-yl)acetoacetamid3-(3-Amino-3-oxopropyl)-2-[[4-(diethylamino)-m-tolyl]azo]-6-methylbenzothiazoliumchloridDisperse Red 643-(3-Amino-3-oxopropyl)-2-[[4-(diethylamino)phenyl]azo]-6-ethoxybenzothiazoliumchlorid2(3H)-Benzothiazolone,6-ethoxy-,hydrazone(9CI)

Zugehörige Reaktionen

14
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 148647
HRID 148647als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 167136
HRID 167136als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 411054
HRID 411054als Eduktuspto-grants-2014_06
Reaktionsgleichung von HRID 512567
HRID 512567als Eduktuspto-grants-2015_08
Reaktionsgleichung von HRID 533977
HRID 533977als Eduktuspto-grants-2014_10
Reaktionsgleichung von HRID 581050
HRID 581050als Eduktuspto-grants-1999_07
Reaktionsgleichung von HRID 1009785
HRID 1009785als Eduktuspto-grants-2011_07
Reaktionsgleichung von HRID 1087472
HRID 1087472als Eduktuspto-grants-1991_07
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ChEMBL
CHEMBL565755
UNII
D621HZ191D
EC Number
202-333-9
Nikkaji
J37.324I
Farbe
Clear colorless to yellow
Wasserlöslichkeit
0.1 g/100 · <0.1 g/100 mL at 23 ºC
Stabilität
Stable. Incompatible with strong oxidizing agents.
InChI
1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey
KOYJWFGMEBETBU-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc(N)sc2c1
CAS Datenbank
94 · 94-45-1(CAS DataBase Reference)
EPA chemische Informationen
2 · 2-Amino-6-ethoxybenzothiazole (94-45-1)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

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 · 1 Eintrag

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) · 1 Eintrag

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
hs_code
29349990
risk_code
20/21/22-36/37/38
hazard_code
Xn
safety_code
26-36
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
2-Chloro-N-(6-ethoxy-benzothiazol-2-yl)-acetamide