化工社化工社 化学情報印刷レポート · 研究参考用
トリレン-2,6-ジイソシアナート
トリレン-2,6-ジイソシアナート · (2-メチル-1,3-フェニレン)ビスイソシアナート · 2,6-トリレンジイソシアナート · トルエン-2,6-ジイルジイソシアナート · (2-メチルベンゼン-1,3-ジイル)ジイソシアナート · 2,6-トルエンジイソシアナート · 2-メチル-m-フェニレンジイソシアナート · 2-メチル-1,3-フェニレンビスイソシアナート
識別子と物理属性
| CAS No. | 91-08-7 |
|---|---|
| 分子式 | C9H6N2O2 |
| 平均分子量 | 174.16 g/mol |
| 単同位体質量 | 174.04292743 g/mol |
| SMILES | Cc1c(N=C=O)cccc1N=C=O |
| InChIKey | RUELTTOHQODFPA-UHFFFAOYSA-N |
| PubChem CID | 7040 |
| ChEMBL | CHEMBL1443390 |
| ChEBI | CHEBI:53557 |
| EC No. | 202-039-0 |
| DTXSID | DTXSID2026157 |
| 現地名 | トリレン-2,6-ジイソシアナート |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 58.9 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 4 |
| 回転可能結合数 | 2 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 239 |
| 物質分類 | CarcinogensIndustrial compound |
| Polymers | Plastics & Rubber -> Diisocyanates |
| SpringerMaterials Properties | Boiling point |
| 臭い | Pungent |
| 密度 | 1.22 at 77 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998) - Denser than waterwill sink1.2244 at 68 °F1.225 g/mL at 25 °C(lit.) |
| Color/Form | Colorless to yellow liquid ... turns pale yellow on exposure to air |
| 溶解度 | Reaction (NTP, 1992)Decomposes in waterSoluble in acetone, benzene水中で加水分解します。 |
| 引火点 | 270 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998)>230 °F |
| 沸点 | 264 to 271 °F at 18 mmHg (EPA, 1998)BP: 129-133 °C at 18 mm HgSpecific gravity: 1.22 at 25 °CBP: 250 °CFP: 11.3-13.5 °C /80% 2,4:20% 2,6/264-271 °F129-133 °C18 mm Hg(lit.) |
| Decomposition | When heated to decomposition, it emits highly toxic fumes of ... /nitrogen oxides/. |
| 融点 | 68 to 72 °F for a 80% 2,4:20% 2,6 TDI mixture (EPA, 1998)18.3 °C68-72 °F13°C |
| 蒸気密度 | 6 |
| 蒸気圧 | 2.78Pa at 25℃ |
| 屈折率 | n20/D 1.571(lit.) |
| 貯蔵条件 | −20°C |
| 外観・状態 | 液体 |
| 色 | 無色透明～薄黄色 |
| BRN | 2211546 |
| 安定性 | 水と激しく反応する。アミン、アルコール、酸などの活性水素を含む化合物と非常に急速に反応します。重合はアルカリ性条件下で急速に起こります。可燃性。強力な酸化剤とは相容れない。 |
| InChI | 1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3 |
| InChIKey | RUELTTOHQODFPA-UHFFFAOYSA-N |
| SMILES | Cc1c(cccc1N=C=O)N=C=O |
| LogP（分配係数） | 3.74 |
| CAS データベース | 91-08-7(CAS DataBase Reference) |
| EPAの化学物質情報 | Toluene-2,6-diisocyanate (91-08-7) |
化学的特性
colourless liquid
安全性と法規制
| GHS 分類 | DangerH315: Causes skin irritation [Warning Skin corrosion/irritation]P203, P233, P260, P261, P264, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.5% (6 of 1096) of reports.H315 (99.5%): Causes skin irritation [Warning Skin corrosion/irritation] |
|---|---|
| 規制情報 | Chemical: Benzene, 1,3-diisocyanato-2-methyl-Benzene, 1,3-diisocyanato-2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3-diisocyanato-2-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)SP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Active Update: 31-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18739Restricted substance: 2-methyl-m-phenylene diisocyanateBenzene, 1,3-diisocyanato-2-methyl-: 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 - Benzene, 1,3-diisocyanato-2-methyl-: Environment tier I assessment |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | When heated to decomposition, it emits toxic fumes of nitrogen oxides. Ventilation should be adequate. If polyurethane products are heated, protection against isocyanate release is necessary. Avoid decomposing heat. (EPA, 1998) |
| 火災の可能性 | Flammable liquid. |
| 健康有害性 | Classified as slightly toxic orally. Probable oral lethal dose in humans is 5 to 15 g/kg or between 1 pint and 1 quart for a 70 (l50 lb.) person. Particularly poisonous when breathed. This is among the most poisonous of isocyanates. Acute and chronic exposures to low concentrations may produce asthmatic attacks. (EPA, 1998) |
| 有害性の概要 | No major toxicological differences between the various isomers and commercial mixtures of TDITLV Basis: asthma |
用途
使用
2-Methyl-m-phenylene Diisocyanate is used in method for preparing breathable sweat-absorbing EVA foam shoe material.
一般的な説明
Liquid. Used in the manufacture of polyurethane foams, elastomers, and coatings; crosslinking agent for nylon 6.
製法・合成法
純化方法
It is purified by fractional distillation in a vacuum. Store it under N2 in sealed dark ampoules as it is water and light sensitive. Like the preceding 2,4-isomer, it has a sharp pungent odour, is TOXIC and is IRRITATING TO THE EYES. [Beilstein 13 IV 259.]