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2-(2-Benzothiazolylthio)acetic acid

HCID 80525
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Grundinformationen

CAS
6295-57-4
Standard-SMILES
O=C(O)CSc1nc2ccccc2s1
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
Summenformel
C9H7NO2S2
Durchschnittliche Molmasse
225,3 g/mol
Monoisotopische Masse
224,99182081

Namen und Bezeichner

Bevorzugter Name
2-(2-Benzothiazolylthio)acetic acid
IUPAC
2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
Englischer Name
(2-Benzothiazolylthio)acetic acid
Summenformel
C9H7NO2S2
Molmasse
225.29

Namen und Synonyme

6295-57-4Acetic acid, (2-benzothiazolylthio)-2-(Carboxymethylthio)benzothiazole2-(2-Benzothiazolylthio)acetic acid2-Carboxymethylthiobenzothiazole9H400WTE52NSC-11891Acetic acid, 2-(2-benzothiazolylthio)-DTXSID5064209NSC-4443RefChem:453343DTXCID1043596
Weitere Namen anzeigen
AKOS BB-8673AKOS BBS-00002482BUTTPARK 122\02-97(2-BENZOTHIAZOLYLTHIOTAVA-BB BB01140900452-benzthiazole thioacetic acid(2-benzothiazolylthio)-aceticaci
228-565-0(2-Benzothiazolylthio)acetic Acid2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid2-(benzo[d]thiazol-2-ylthio)acetic acid(Benzothiazol-2-ylsulfanyl)-acetic acid(1,3-benzothiazol-2-ylthio)acetic acid(2-BENZOTHIAZOLYTHIO)acetic acidMFCD00227391

Datenbank-Bezeichner

CAS
6295-57-4
PubChem CID
80525
DTXSID
DTXSID5064209
ChEMBL
CHEMBL1373993

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
2,7
Polarare Oberfläche (TPSA)
104 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
3
Schwere Atome
14
Formalladung
0
Komplexität
225

Experimentelle und physikochemische Eigenschaften

Solubility>33.8 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionLiquid

Physikochemische Eigenschaften

Schmelzpunkt
159 °C · 159°C
Siedepunkt
423.4 · 423.4±47.0 °C(Predicted)
Dichte
1.4374 · 1.4374 (rough estimate)
Dampfdruck
0.001 Pa · 0.001Pa at 20℃
Brechungsindex
1.5364 · 1.5364 (estimate)
storage temp.
Sealed in dry,Room Temperature
Löslichkeit
Insoluble in water
Aggregatzustand
powder to crystal
pka
3.23 · 3.23±0.10(Predicted)
Farbe
White to Light yellow
Wasserlöslichkeit

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 · 5 Einträge

Danger

H302 (99.4%): Harmful if swallowed [Warning Acute toxicity, oral];H318 (73.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (26.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H361fd (73.5%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity];H411 (25.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard];H412 (73.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P203, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P305+P354+P338, P317, P318, P330, P337+P317, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 155 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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 · 4 Einträge

Chemical: Acetic acid, 2-(2-benzothiazolylthio)-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the use concentration of the chemical in coolant products exceeds 1%;;b. further information becomes available to the person as to reproduction/developmental toxicity effects of the chemical.;2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessment—it has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 1,000,000 - <5,000,000 lb;2022: 1,000,000 - <5,000,000 lb;2021: 1,000,000 - <5,000,000 lb;2020: 50,000 - <250,000 lb
Consumer UsesAnti-freeze agent
Industry UsesIntermediate
General Manufacturing Information · 2 Einträge

Other (requires additional information)

Acetic acid, 2-(2-benzothiazolylthio)-: ACTIVE

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Benzothiazol-2-thiolBromessigsäure

Anbieter100 Anbieter

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Zugehörige Reaktionen

32
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 122174
HRID 122174als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 287871
HRID 287871als EduktTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
Reaktionsgleichung von HRID 672106
HRID 672106als EduktTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
Reaktionsgleichung von HRID 953426
HRID 953426als EduktValidation data from https://doi.org/10.1039/C8SC04228D
Reaktionsgleichung von HRID 1218269
HRID 1218269als EduktTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaktionsgleichung von HRID 1222058
HRID 1222058als EduktTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaktionsgleichung von HRID 1231710
HRID 1231710als EduktTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaktionsgleichung von HRID 1370681
HRID 1370681als Eduktuspto-grants-2003_06
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UNII
9H400WTE52
EC Number
228-565-0
Nikkaji
J54.174E
133 mg/L · 133mg/L at 20℃
InChI
InChI=1S/C9H7NO2S2/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
SMILES
C(O)(=O)CSC1=NC2=CC=CC=C2S1
LogP
1.6 at · 1.6 at 20℃
CAS Datenbank
6295 · 6295-57-4(CAS DataBase Reference)
EPA chemische Informationen
Acetic acid, (2-benzothiazolylthio)- (6295-57-4)

Acetic acid, 2-(2-benzothiazolylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-(2-benzothiazolylthio)- 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: 27-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23238

Acetic acid, 2-(2-benzothiazolylthio)-: 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 CategoriesAcute Tox. 4 (99.4%);Eye Dam. 1 (73.5%);Eye Irrit. 2 (26.5%);Repr. 2 (73.5%);Aquatic Chronic 2 (25.8%);Aquatic Chronic 3 (73.5%)

Regulatorische Informationen

Regulatory Information · 4 Einträge

Chemical: Acetic acid, 2-(2-benzothiazolylthio)-;Specific Information Requirement: Obligations to provide information apply. These obligations are:;1. A person introducing this chemical must tell us in writing within 28 calendar days if any of the following circumstances have occurred in relation to their introduction (importation or manufacture):;a. the use concentration of the chemical in coolant products exceeds 1%;;b. further information becomes available to the person as to reproduction/developmental toxicity effects of the chemical.;2. A person who introduces this chemical must tell us in writing within 28 calendar days if they become aware of any of the following circumstances, namely, that since the assessment under the Industrial Chemicals (Notification and Assessment) Act 1989:;a. the function or use of the chemical has changed, or is likely to change, significantly;;b. the amount of the chemical being introduced has increased, or is likely to increase, significantly;;c. in the case of a chemical not manufactured, or proposed to be manufactured, in Australia at the time of the assessment—it has begun to be manufactured in Australia;;d. the method of manufacture of the chemical in Australia has changed, or is likely to change, in a way that may result in an increased risk of an adverse effect of the chemical on occupational health and safety, public health or the environment;;e. additional information has become available to the person as to an adverse effect of the chemical on occupational health and safety, public health or the environment.

Acetic acid, 2-(2-benzothiazolylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-(2-benzothiazolylthio)- 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: 27-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23238

Acetic acid, 2-(2-benzothiazolylthio)-: 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
hs_code
2934208090
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37/39
hazard_class
IRRITANT
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