基本情報
- CAS
130-17-6- 標準SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O- InChIKey
KGZUHYIHYBDNLC-UHFFFAOYSA-N- 分子式
- C14H12N2O3S2
- 平均分子量
- 320.4 g/mol
- 単同位体質量
- 320.0289346
概要
2-(4-aminophenyl)-6-methylbenzothiazole sulfonic acid is a brownish-yellow powder. (NTP, 1992)
名称と識別子
- 優先名称
- 7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
- IUPAC
- 2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
- 現地名
- 2-(p-アミノフェニル)-6-メチル-7-ベンゾチアゾールスルホン酸
- 英語名
- 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid
- 分子式
- C14H12N2O3S2
- 分子量
- 320.39
名称と別名
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
名称をさらに表示
2-(p-アミノフェニル)-6-メチル-7-ベンゾチアゾールスルホン酸2-(4-アミノフェニル)-6-メチル-7-ベンゾチアゾールスルホン酸2-（4’-アミノフェニル）-6-メチルベンゾチアゾール-7-スルホン酸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
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 130 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 21
- 形式電荷
- 0
- 複雑度
- 471
実験および物理化学的性質
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]
物理化学的性質
- 融点
- 300 °C · 300 °C
- 比重(密度)
- 1.3833 · 1.3833 (rough estimate)
- 屈折率
- 1.714 · 1.7140 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 外見
- Crystalline
- 酸解離定数(Pka)
- -0.28 · -0.28±0.40(Predicted)
- PH
- 4.9 at · 4.9 at 20℃ and 14.9mg/L
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 22 ºC
- CAS データベース
- 130 · 130-17-6(CAS DataBase Reference)
- EPAの化学物質情報
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
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.
危険有害性情報
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%)
安全と保護具
化学と産業
用途と製造
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
応用分野
一般的な説明Brownish-yellow powder.
上流・下流製品情報
上流原料
下流製品
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