チオアニソール
チオアニソール · メチルフェニルスルフィド · (フェニル)チオメタン · メチル[フェニル]スルフィド · フェニル(メチル)スルフィド · (メチルチオ)ベンゼン · 1-(メチルチオ)ベンゼン · メチルチオベンゼン
識別子と物理属性
| CAS No. | 100-68-5 |
|---|---|
| 分子式 | C7H8S |
| 平均分子量 | 124.21 g/mol |
| 単同位体質量 | 124.03467126 g/mol |
| SMILES | CSc1ccccc1 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| PubChem CID | 7520 |
| ChEMBL | CHEMBL192899 |
| ChEBI | CHEBI:134281 |
| EC No. | 202-878-2 |
| DTXSID | DTXSID8059217 |
| 現地名 | チオアニソール |
化学・物理的性質
| XLogP | 2.7 |
|---|---|
| 極性表面積 | 25.3 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 55.4 |
| 物質分類 | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | 2.742.6 |
| 食品添加物 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 密度 | 0.958-0.9681.057 g/mL at 20 °C(lit.) |
| 香味料 | EU Flavoring substances |
| 溶解度 | 0.506 mg/mL at 25 °Cinsoluble in watersoluble in alcohol and oil(in ethanol)<1mg/l不溶性 |
| 沸点 | 188.00 to 193.00 °C. @ 760.00 mm Hg188-193 °C188 °C(lit.) |
| 融点 | -15 °C−15 °C(lit.) |
| 屈折率 | 1.532-1.551n20/D 1.587(lit.) |
| Physical Description | Colorless liquid with a stench[Alfa Aesar MSDS]colourless or slightly yellow liquid with unpleasant odour |
| 蒸気圧 | 38.5 Pa (20 °C) |
| FEMA | 3873 | METHYL PHENYL SULFIDE |
| 引火点 | 135 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| 比重 | 1.058 |
| 色 | 澄んだ薄黄色から茶黄色 |
| 臭い | プロピレングリコール中0.10%。トルエン溶剤 スパイシーな木質のおがくず |
| においのタイプ | 溶媒 |
| 由来生物 | synthetic |
| JECFA Number | 459 |
| BRN | 1904179 |
| ヘンリー定数 | 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975) |
| 誘電率 | 4.7599999999999998 |
| 安定性 | 安定。可燃性。強力な酸化剤とは相容れない。 |
| 主な用途 | 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア |
| InChI | 1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| SMILES | CSc1ccccc1 |
| LogP（分配係数） | 2.9 at 25℃ |
| CAS データベース | 100-68-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, (methylthio)-(100-68-5) |
| EPAの化学物質情報 | Benzene, (methylthio)- (100-68-5) |
化学的特性
Colorless to yellow liquid
化学性质
沸点82~85℃
安全性と法規制
| GHS 分類 | WarningH302 (98.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 171 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| 規制情報 | Chemical: Benzene, (methylthio)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 30-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12381Methyl phenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard |
| 有害性の概要 | Safe when used as a flavoring agent in food[JECFA] An irritantHarmful by ingestion[Alfa Aesar MSDS] See Benzyl methyl sulfide. |
| Hazard Classes and Categories | Acute Tox. 4 (98.8%)Flammable liquids - Category 3 |
| F | 13 |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | DA6200000 |
| 輸送番号（UN） | UN 1993 3/PG 3 |
| 毒性 | LD50 orally in Rabbit: 891 mg/kg |
| 税関コード | 29309070 |
| 危険文句（R） | 22-36/37/38 |
| 化審法 | (3)-1098 |
| 消防法 | 危-4-2-III |
| 危険表示 | Xn |
| hazard_note | Harmful/Stench |
用途
用途
医薬品?農薬用原料、有機合成中間体
説明
Thioanisole is a chiral organosulfide with a wide range of uses in the chemical, pharmaceutical, flavour and fragrance and food industries. Its use in combination with biocatalysts in immobilised cells eliminates the 2-day preparation phase and results in complete bioconversion of thioanisole within 24 hours. Degradative halogenation of thioanisoles by iodine at temperatures between 100 and 150°C produces diphenyl sulfide, diphenyl disulfide, thianthrene and trimethylsulfonium iodide, as well as small amounts of hydrogen sulfide, hydrogen iodide, iodomethane and dimethyl sulfide.
天然物の起源
Reported found in coffee.
使用
Thioanisole is used in oxidative biotransformations.