2-メトキシ-5-メチルアニリン
2-メトキシ-5-メチルアニリン · 1-アミノ-2-メトキシ-5-メチルベンゼン · C.I.アゾイックレッド83 · 5-メチル-2-メトキシアニリン · p-クレシジン · 6-メトキシ-3-メチルアニリン · 5-メチル-o-アニシジン · 6-メトキシ-m-トルイジン
識別子と物理属性
| CAS No. | 120-71-8 |
|---|---|
| 分子式 | C8H11NO |
| 平均分子量 | 137.18 g/mol |
| 単同位体質量 | 137.08406397 g/mol |
| SMILES | COc1ccc(C)cc1N |
| InChIKey | WXWCDTXEKCVRRO-UHFFFAOYSA-N |
| PubChem CID | 8445 |
| ChEMBL | CHEMBL398755 |
| ChEBI | CHEBI:82307 |
| EC No. | 204-419-1 |
| DTXSID | DTXSID1020350 |
| 現地名 | 2-メトキシ-5-メチルアニリン |
化学・物理的性質
| XLogP | 1.7 |
|---|---|
| 極性表面積 | 35.3 |
| 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 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 105 |
| 物質分類 | Nitrogen Compounds -> Amines, AromaticCarcinogens |
| LogP（分配係数） | log Kow= 1.741.67 |
| 密度 | 1 (NTP, 1992)1.0252 (rough estimate) |
| Color/Form | White crystals |
| 溶解度 | less than 1 mg/mL at 72 °F (NTP, 1992)Slightly soluble in water, chloroform. Soluble in ether, benzene, petroleum ether, and ethanol.Solubility in water: poorクロロホルム（微量）、酢酸エチル、メタノール（微量）熱湯にやや溶ける。 |
| Corrosivity | Liquid anisidine will attack some forms of plastics, rubber, and coatings. /o-Anisidine/ |
| 引火点 | greater than 230 °F (NTP, 1992)111 °C>230 °F |
| 沸点 | 455 °F at 760 mmHg (NTP, 1992)235 °C235 °C (lit.) |
| Decomposition | When heated to decomposition it emist toxic fumes of /nitrogen oxides/. |
| 融点 | 126 to 129 °F (NTP, 1992)51.5 °C50-52 °C (lit.) |
| 蒸気密度 | 4.7 (calculated) (NTP, 1992) - Heavier than airwill sink (Relative to Air)4.7 (vs air) |
| 蒸気圧 | 0.02 [mmHg]Vapor pressure, Pa at 25 °C: 1.42.6Pa at 20℃ |
| 屈折率 | 1.5647 (estimate) |
| 貯蔵条件 | Room Temperature, under inert atmosphere |
| 外観・状態 | 結晶塊 |
| pKa（酸解離定数） | 4.66±0.10(Predicted) |
| 色 | ブラウンからブラック |
| BRN | 637071 |
| ヘンリー定数 | 8.0×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| 安定性 | 空気に敏感 |
| 主な用途 | 洗浄剤化粧品環境食品および飲料パーソナルケア |
| InChI | 1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3 |
| InChIKey | WXWCDTXEKCVRRO-UHFFFAOYSA-N |
| SMILES | COc1ccc(C)cc1N |
| LogP（分配係数） | 1.65 at 23℃ and pH7 |
| CAS データベース | 120-71-8(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenamine, 2-methoxy-5-methyl-(120-71-8) |
| EPAの化学物質情報 | p-Cresidine (120-71-8) |
化学的特性
brown to black crystalline chunks
安全性と法規制
| GHS 分類 | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501 (click each P-code to see the statement)H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P318, P330, P337+P317, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Hazard Traits - CarcinogenicityBenzenamine, 2-methoxy-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenamine, 2-methoxy-5-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: Active Update: 05-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1299Substance: 6-methoxy-m-toluidine (p-cresidine)The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 火災危険 | This chemical is nonflammable. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air. |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound may include eye and skin irritation. Other symptoms include methemoglobinemia with cyanosis (bluish discoloration of the lips, skin, earlobes and fingernails). Exposure can cause drowsiness, nausea, vomiting, weakness, somnolence, liver damage and unconsciousness. |
| 有害性の概要 | Possibly carcinogenic to humans[ICSC] Irritating to the skin and eyes[HSDB] Harmful by ingestion, inhalation, and skin absorptionCan cause methemoglobinemia, damage to the liver, and unconsciousness[CAMEO] An eye irritantMay induce methemoglobinemiaTargets blood, liver, and bladder[MSDSonline] |
| 反応性グループ | Ethers |
| EC 分類 | Symbol: TR: 45-22S: 53-45 |
用途
用途
各種アゾ染料中間物(エオサミンB、コクシニンB、ジアミノファストバイオレットBBNなどの中間物)
使用
2-Methoxy-5-methylaniline was used in the synthesis of 4-(4-Amino-5-methoxy-2-methylphenylazo)-5-hydroxy-naphthalene-2,7-disulfonic acid. 2-Methoxy-5-methylaniline was used to analyse the application of polymeric ionic liquids as selective solid-phase microextraction sorbent coatings for the analysis of genotoxic impurities and structurally alerting compounds such as alkyl halides and aromatics. 2-Methoxy-5-methylaniline was used in a study to develop a sensitive analytical method for the determination of aromatic amines found in commercial hair dyes using high liquid chromatography coupled to an electrochemical detector by using the ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide in the mobile phase.
一般的な説明
White to silver-gray odorless crystals.