基本情報
- CAS
92-36-4- 標準SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1- InChIKey
XRTJYEIMLZALBD-UHFFFAOYSA-N- 分子式
- C14H12N2S
- 平均分子量
- 240.33 g/mol
- 単同位体質量
- 240.07211956
概要
2-(4-aminophenyl)-6-methylbenzothiazole appears as light tan or light orange powder. Solutions have a violet-blue fluorescence. (NTP, 1992)
名称と識別子
- 優先名称
- 2-(4-Aminophenyl)-6-methylbenzothiazole
- IUPAC
- 4-(6-methyl-1,3-benzothiazol-2-yl)aniline
- 現地名
- 4-(6-メチルベンゾチアゾール-2-イル)アニリン
- 英語名
- 4-(6-Methyl-2-benzothiazolyl)benzeneamine
- 分子式
- C14H12N2S
- 分子量
- 240.32
名称と別名
92-36-42-(4-Aminophenyl)-6-methylbenzothiazoleDehydrothio-p-toluidineDHPT2-(p-Aminophenyl)-6-methylbenzothiazole4-(6-Methyl-2-benzothiazolyl)anilineDehydrothio-4-toluidineBenzothiazole, 2-(p-aminophenyl)-6-methyl-4-(6-Methyl-2-benzothiazolyl)benzenaminep-(6-Methylbenzothiazol-2-yl)aniline69UN466K3ZNSC-15370
名称をさらに表示
4-(6-メチルベンゾチアゾール-2-イル)アニリンデヒドロチオ-p-トルイジン2-(4-アミノフェニル)-6-メチルベンゾチアゾール2-（4-アミノフエニル）-6-メチルベンゾチアゾール2-(p-アミノフェニル)-6-メチルベンゾチアゾールBenzDTPT4-anilineAKOS B019823AKOS BBB/024AKOS MSC-07274-(6-methyl-1ASISCHEM B52421
NSC-57678DTXSID50245022-[4-Aminophenyl]-6-methylbenzothiazoleRefChem:585664DTXCID204502202-150-44-(6-methyl-1,3-benzothiazol-2-yl)anilineBenzenamine, 4-(6-methyl-2-benzothiazolyl)-
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 67.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 263
実験および物理化学的性質
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)
1.1 [ug/mL] (The mean of the results at pH 7.4)
Boiling Point813 °F at 760 mmHg (NTP, 1992)
Melting Point376 to 385 °F (NTP, 1992)
Physical Description2-(4-aminophenyl)-6-methylbenzothiazole appears as light tan or light orange powder. Solutions have a violet-blue fluorescence. (NTP, 1992)
Collision Cross Section153.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5024502]
物理化学的性質
- 融点
- 191 · 191-196°C
- 沸点
- 434 °C · 434°C
- 比重(密度)
- 1.1769 · 1.1769 (rough estimate)
- 屈折率
- 1.57 · 1.5700 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 24 mg/mL · ≥ 24mg/mL in DMSO
- 外見
- Flakes
- 酸解離定数(Pka)
- 2.79 · 2.79±0.10(Predicted)
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
Warning
H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 72 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationREACH registered substance: 4-(6-methylbenzothiazol-2-yl)aniline (EC: 202-150-4)
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the eyes, skin, mucous membranes and upper respiratory tract.
Reactive GroupSulfides, Organic
Reactivity Profile2-(4-AMINOPHENYL)-6-METHYLBENZOTHIAZOLE is incompatible with strong oxidizing agents, acid chlorides and acid anhydrides. (NTP, 1992)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
化学と産業
用途と製造
General Manufacturing InformationBenzenamine, 4-(6-methyl-2-benzothiazolyl)-: ACTIVE
応用分野
一般的な説明Light tan or light orange powder. Solutions have a violet-blue fluorescence.
上流・下流製品情報
下流製品
関連反応
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化合物ノート
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