化工社化工社 化学情報印刷レポート · 研究参考用
N-アセトアセチル-o-トルイジン
N-アセトアセチル-o-トルイジン · アセト酢酸-o-トルイジド · o-アセトアセトトルイジド · 2'-メチルアセト酢酸アニリド · 2'-メチルアセトアセトアニリド · N-(o-トリル)-3-オキソブタンアミド · 3-オキソ-N-(2-メチルフェニル)ブタンアミド · N-(2-メチルフェニル)-3-オキソブタンアミド
識別子と物理属性
| CAS No. | 93-68-5 |
|---|---|
| 分子式 | C11H13NO2 |
| 平均分子量 | 191.23 g/mol |
| 単同位体質量 | 191.09462866 g/mol |
| SMILES | CC(=O)CC(=O)Nc1ccccc1C |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| PubChem CID | 7154 |
| ChEMBL | CHEMBL1893178 |
| EC No. | 202-267-0 |
| DTXSID | DTXSID3026562 |
| 現地名 | N-アセトアセチル-o-トルイジン |
化学・物理的性質
| XLogP | 1.3 |
|---|---|
| 極性表面積 | 46.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 3 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 225 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI) |
| Physical Description | CBI |
| Collision Cross Section | 154.9 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3026562] |
| 融点 | 104-106 °C(lit.) |
| 沸点 | 326.97°C (rough estimate) |
| 密度 | 1.06 |
| 蒸気圧 | 0.01 hPa ( 20 °C) |
| 屈折率 | 1.5220 (estimate) |
| 引火点 | 143°C |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to crystal |
| pKa（酸解離定数） | 11.22±0.46(Predicted) |
| 色 | クリスタル |
| BRN | 2099098 |
| InChI | 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14) |
| InChIKey | TVZIWRMELPWPPR-UHFFFAOYSA-N |
| SMILES | N(c1c(cccc1)C)C(=O)CC(=O)C |
| LogP（分配係数） | 0.9 at 23℃ |
| CAS データベース | 93-68-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Butanamide, n-(2-methylphenyl)-3-oxo-(93-68-5) |
| EPAの化学物質情報 | Butanamide, N-(2-methylphenyl)-3-oxo- (93-68-5) |
化学的特性
White to off-white powder
安全性と法規制
| GHS 分類 | WarningH302+H312+H332 (16.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 236 reports by companies from 5 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: Butanamide, N-(2-methylphenyl)-3-oxo-Butanamide, N-(2-methylphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2-methylphenyl)-3-oxo- 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: 20-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14256Butanamide, N-(2-methylphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute toxicity (Oral) - Category 4 |
| 水環境危害等級（WGK） | 1 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | AK6550000 |
| 毒性 | LD50 orl-rat: 1600 mg/kg KODAK* -,N-229,76 |
| 税関コード | 29242990 |
| 危険文句（R） | 22-20/21/22 |
| 化審法 | (3)-204 |
| 危険表示 | Xn |
| 安全措置（S） | 36-36/37-24/25 |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 13 - Non Combustible Solids |
用途
用途
黄色アゾ染料のカップラー
使用
2'-Methylacetoacetanilide is used as intermediate for the manufacture of organic pigments as well as for the manufacture of agrochemicals.