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(2-ベンゾチアゾリルチオ)酢酸

2-(2-Benzothiazolylthio)acetic acid

HCID 80525
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基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
6295-57-4
標準SMILES
O=C(O)CSc1nc2ccccc2s1
InChIKey
ZZUQWNYNSKJLPI-UHFFFAOYSA-N
分子式
C9H7NO2S2
平均分子量
225.3 g/mol
単同位体質量
224.99182081

名称と識別子

優先名称
2-(2-Benzothiazolylthio)acetic acid
IUPAC
2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
現地名
(2-ベンゾチアゾリルチオ)酢酸
英語名
(2-Benzothiazolylthio)acetic acid
分子式
C9H7NO2S2
分子量
225.29

名称と別名

6295-57-4Acetic acid, (2-benzothiazolylthio)-2-(Carboxymethylthio)benzothiazole2-(2-Benzothiazolylthio)acetic acid2-Carboxymethylthiobenzothiazole9H400WTE52NSC-11891Acetic acid, 2-(2-benzothiazolylthio)-DTXSID5064209NSC-4443RefChem:453343DTXCID1043596
名称をさらに表示
(2-ベンゾチアゾリルチオ)酢酸2-[(ベンゾチアゾール-2-イル)チオ]酢酸(1,3-ベンゾチアゾール-2-イルチオ)酢酸2-(1,3-ベンゾチアゾール-2-イルスルファニル)酢酸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

データベース識別子

CAS
6295-57-4
PubChem CID
80525
DTXSID
DTXSID5064209
ChEMBL
CHEMBL1373993
UNII
9H400WTE52
EC Number
228-565-0
Nikkaji
J54.174E

物性

構造計算による物性補完中

XLogP
2.7
極性表面積
104 Ų
水素結合供与体数
1
水素結合受容体数
5
回転可能結合数
3
重原子数
14
形式電荷
0
複雑度
225

実験および物理化学的性質

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

物理化学的性質

融点
159 °C · 159°C
沸点
423.4 · 423.4±47.0 °C(Predicted)
比重(密度)
1.4374 · 1.4374 (rough estimate)
蒸気圧
0.001 Pa · 0.001Pa at 20℃
屈折率
1.5364 · 1.5364 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
Insoluble in water
外見
powder to crystal
酸解離定数(Pka)
3.23 · 3.23±0.10(Predicted)
色
White to Light yellow
水溶解度
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

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 4 件

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.

化学と産業

用途と製造

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 件

Other (requires additional information)

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

上流・下流製品情報

上流原料

2-メルカプトベンゾチアゾールブロモ酢酸

関連反応

32 件
反応記録を作成
HRID 122174 の反応式
HRID 122174反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 287871 の反応式
HRID 287871反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 672106 の反応式
HRID 672106反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID 953426 の反応式
HRID 953426反応物としてValidation data from https://doi.org/10.1039/C8SC04228D
HRID 1218269 の反応式
HRID 1218269反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1222058 の反応式
HRID 1222058反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1231710 の反応式
HRID 1231710反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1370681 の反応式
HRID 1370681反応物としてuspto-grants-2003_06
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化合物ノート

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このページの内容基本情報名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
LogP
1.6 at · 1.6 at 20℃
CAS データベース
6295 · 6295-57-4(CAS DataBase Reference)
EPAの化学物質情報
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%)

法規制情報

Regulatory Information · 4 件

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.

安全データ

tsca
TSCA listed
hs_code
2934208090
risk_code
36/37/38
化審法
(5)-6037
hazard_code
Xi
safety_code
26-36/37/39
hazard_class
IRRITANT