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アゾイックジアゾコンポーネント22
アゾイックジアゾコンポーネント22 · 4,N'-ビアニリン · N-フェニル-1,4-ベンゼンジアミン · アゾイックDC22(ベース) · 4-(フェニルアミノ)アニリン · N-(4-アミノフェニル)ベンゼンアミン · C.I.オキシデーションベース2 · N-(4-アミノフェニル)アニリン
識別子と物理属性
| CAS No. | 101-54-2 |
|---|---|
| 分子式 | C12H12N2 |
| 平均分子量 | 184.24 g/mol |
| 単同位体質量 | 184.10004838 g/mol |
| SMILES | Nc1ccc(Nc2ccccc2)cc1 |
| InChIKey | ATGUVEKSASEFFO-UHFFFAOYSA-N |
| PubChem CID | 7564 |
| ChEMBL | CHEMBL572203 |
| ChEBI | CHEBI:59038 |
| EC No. | 202-951-9 |
| DTXSID | DTXSID7025895 |
| 現地名 | アゾイックジアゾコンポーネント22 |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 極性表面積 | 38.1 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 2 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 156 |
| Polymers | Nitrogen Compounds -> Amines, Polyaromatic |
| 化粧品 | Cosmetics ingredient -> ColorantCosmetic ingredients (N-Phenyl-p-Phenylenediamine) -> CIR (Cosmetic Ingredient Review)Hair dyeing |
| LogP（分配係数） | 2.4 (calculated) |
| 密度 | 1.15 (NTP, 1992) - Denser than waterwill sink1.1 at 100 °C1.09 g/cm³ |
| Viscosity | 1.76X10-2 Pa.s at 25 °C |
| Color/Form | Needles (alcohol)Purple powderPurple needles |
| 溶解度 | less than 1 mg/mL at 66 °F (NTP, 1992)Slightly soluble in water, chloroformvery soluble in ethanolsoluble in diethyl ether, ligroinSoluble in alcohol and acetoneInsoluble in watersoluble in oxygenated solventsSolubility: 500 mg/L at 20 °C and pH 8.9Solubility in water, g/100ml at 20 °C: 0.05エタノール: 可溶性 10mg/mL、透明、非常に濃い赤色 (紫から茶色、黒色の溶液)20℃の水に0.6g/Lで溶けます。 (10 mg/mL) エタノールに可溶。 |
| 引火点 | 380 °F (NTP, 1992)380 °F'193 °C193°C |
| 沸点 | 669 °F at 760 mmHg (NTP, 1992)354 °C |
| Decomposition | When heated to decompostion it emits toxic fumes of NOx. |
| 融点 | 163 to 167 °F (NTP, 1992)75 °C69 °C |
| 蒸気圧 | 0.0000121 [mmHg]1.21X10-5 mm Hg at 25 °C (extrapolated)Vapor pressure, Pa at 20 °C: 0.0000761 hPa |
| 屈折率 | 1.6266 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 5.20±0.10(Predicted) |
| 外観・状態 | 液体 |
| 色 | クリア |
| pH | 8.9 (0.5g/l, H2O, 20℃) |
| BRN | 908935 |
| ヘンリー定数 | 1.5×103 mol/(m3Pa) at 25℃, Yaws (2003) |
| 安定性 | 安定。可燃性。強酸化剤、強酸、プラスチックとは相容れない。 |
| 化粧品成分の機能 | ヘアカラーリング |
| InChI | 1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2 |
| InChIKey | ATGUVEKSASEFFO-UHFFFAOYSA-N |
| SMILES | Nc1ccc(Nc2ccccc2)cc1 |
| LogP（分配係数） | 1.82 at 20℃ and pH7 |
| CAS データベース | 101-54-2(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,4-Benzenediamine, N-phenyl-(101-54-2) |
| EPAの化学物質情報 | p-Aminodiphenylamine (101-54-2) |
化学的特性
Dark grey flake
安全性と法規制
| GHS 分類 | WarningH302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 680 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: 1,4-Benzenediamine, N-phenyl-1,4-Benzenediamine, N1-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Benzenediamine, N1-phenyl- 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: 10-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/147314-Aminodiphenylamine: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | IMAP assessments - 1,4-Benzenediamine, N-phenyl and a salt: Human health tier II assessment |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | This chemical is combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include irritation of the eyes and upper respiratory tract. It may also cause irritation of the skin and mucous membranes. Other symptoms include headache, dizziness and methemoglobinemia with symptoms of cyanosis including bluish discoloration of the lips, earlobes and fingernails. Dermatitis has been reported. |
| 有害性の概要 | Potential adverse effects form using this hair dye include dermatitis, eye injury, and liver damage. [HSDB] When it was used in hair dyes, sensitization was relatively low in hairdressers[Kanerva, p. 1749] A skin and eye irritantMay cause skin sensitizationCan induce methemoglobinemia if ingested[ICSC] Skin designationDanger of skin sensitization3B carcinogen[MAK] |
| 反応性グループ |
用途
用途
有機合成原料(染料、陽極感光紙)。
用途
染料中間体、医薬品、写真化学物質
説明
p-Aminodiphenylamine hydrochloride was formerly used as a hair dye. Sensitization, when deteeted by patch testing, is relatively low in hairdressers.
使用
4-Aminodiphenylamine is used as an oxidation dye color in hair dyes. It is also promoted as an efficient reagent for oxidase enzymes, including glucose, lactate, xanthine, and lysine oxidases.
一般的な説明
Odorless purple-black solid or flake or dark purple chips.
製法・合成法
純化方法
It crystallises from EtOH with m 66o, and from ligroin with m 75o. It can be distilled at high vacuum. [Beilstein 13 IV 113.]