化工社化工社 化学情報印刷レポート · 研究参考用
3-メチルベンゼン-1,2-ジアミン
3-メチル-1,2-ベンゼンジアミン · 3-メチル-1,2-フェニレンジアミン · 3-メチルベンゼン-1,2-ジアミン · 2,3-トルイレンジアミン · 2,3-トルエンジアミン · 2,3-ジアミノトルエン · 3-メチル-o-フェニレンジアミン · 2,3ジアミノトルエン

識別子と物理属性
| CAS No. | 2687-25-4 |
|---|---|
| 分子式 | C7H10N2 |
| 平均分子量 | 122.17 g/mol |
| 単同位体質量 | 122.08439832 g/mol |
| SMILES | Cc1cccc(N)c1N |
| InChIKey | AXNUJYHFQHQZBE-UHFFFAOYSA-N |
| PubChem CID | 17593 |
| ChEMBL | CHEMBL3183504 |
| EC No. | 220-248-5 |
| DTXSID | DTXSID4027494 |
| 現地名 | 3-メチルベンゼン-1,2-ジアミン |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 52 |
| 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 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 92.9 |
| 物質分類 | Nitrogen Compounds -> Amines, Aromatic |
| Color/Form | Crystals |
| 溶解度 | Very soluble in acetone, benzene, ethanolジクロロメタン |
| 沸点 | 255 °C225°C |
| Decomposition | When heated to decomposition it emits toxic vapors of /nitrogen oxides/. |
| 融点 | 63.5 °C59-65 °C (lit.) |
| 蒸気圧 | 0.000553 [mmHg]1.20 kPa at 150 °C /0.000553 mm Hg at 25 °C/ (extrapolated) |
| Physical Description | LiquidCBIOther Solid[HSDB] Brown powder[MSDSonline] |
| 密度 | 1.0343 (rough estimate) |
| 屈折率 | 1.5103 (estimate) |
| 引火点 | 225°C |
| 貯蔵条件 | Keep in dark place,Inert atmosphere,Room temperature |
| pKa(酸解離定数) | 4.28±0.10(Predicted) |
| 外観・状態 | 粉末または結晶 |
| 色 | ブラウン~ダークブラウン |
| BRN | 907184 |
| ヘンリー定数 | 1.0×104 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3 |
| InChIKey | AXNUJYHFQHQZBE-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=CC(C)=C1N |
| CAS データベース | 2687-25-4(CAS DataBase Reference) |
| EPAの化学物質情報 | 1,2-Benzenediamine, 3-methyl- (2687-25-4) |
化学的特性
brown powder
安全性と法規制
| GHS 分類 | DangerH301 (45.5%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 264 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.WarningH302: Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: 1,2-Benzenediamine, 3-methyl-1,2-Benzenediamine, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenediamine, 3-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)Status: Cease Manufacture Update: 06-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24442 |
| その他の安全情報 | IMAP assessments - Ortho-toluenediamines: Human health tier II assessment |
| 有害性の概要 | External application to rabbit eyes scored 7 on a scale of 1-10 (10 being most severe) for degree of injury (2,3/3,4 mixture)Emergency treatment: Methemoglobinemia[HSDB] Commercial mixture (2,3/3,4-TDA[40/60]): Oral LD50 (rat) = 660 mg/kgDermal LD50 (rabbit) => 5750 mg/kgA mild skin and eye irritantToxic to reproduction and development, likely to be genotoxic, and possesses carcinogenic potential[OECD SIDS] Ortho-TDA (mixture of 3,4 [50%], 2,3 [45%], and 2,4 [1%] TDA isomers): Causes male reproductive toxicity (decreased body weights and number of spermatids/g testes) and couple/developmental toxicity (decreased number of implantation sites and delivered pups and increased post-implantation loss and pup mortality) in gavage study of rats at 250 mg/kg/day[EPA TSCA] See 2,4-Diaminotoluene.The major hazards encountered in the use and handling of 2,3-diaminotoluene stem from its toxicologic properties. Toxic by inhalation and ingestion, exposure to this crystalline substance may occur from its use as a chemical intermediate for corrosion inhibitors, and antioxidants (eg, benzimidazolethiol derivatives). In activities and situations where over-exposure may occur, wear protective clothing and a self-contained breathing apparatus. If contact should occur, irrigate exposed eyes with copious amounts of tepid water for at least 15 minutes, and wash expsosed skin thoroughly with soap and water. Remove contaminated clothing and shoes at the site. While 2,3-diaminotoluene does not ignite easily, it may burn with the production of irritating or poisonous gases. Runoff from fire control water may cause pollution. For fires involving this substance, extinguish with dry chemical, CO2, Halon, water spray, fog, or standard foam. Small spills of 2,3-diaminotoluene should be placed in a clean, dry, covered container (if in solution, take up with sand or other noncombustible absorbent) for later disposal. For large spills of 2,3-diaminotoluene solution, dike far ahead of the spill for later disposal. |
用途
使用
Inducer of CYP1A activity, and possible mutagenic carcinogen.
一般的な説明
The antitumour activity of Pd(II) and Pt(II) new complexes with 2,3-diaminotoluene was studied. 2,3-Diaminotoluene induced CYP1A activity.