티오아니솔
티오아니솔 · MPS · Methyl(phenyl)sulfane · PHSME · METHYL PHENYL SULFIDE · THIOANISOL · Thioanisole (L) · Benzene, (methylthio)-
식별자 및 물리적 특성
| CAS No. | 100-68-5 |
|---|---|
| 분자식 | C7H8S |
| 평균 분자량 | 124.21 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 티오아니솔 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 25.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 55.4 |
| 물질 분류 | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 2.742.6 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.958-0.9681.057 g/mL at 20 °C(lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.506 mg/mL at 25 °Cinsoluble in watersoluble in alcohol and oil(in ethanol)<1mg/L |
| 끓는 점 | 188.00 to 193.00 °C. @ 760.00 mm Hg188-193 °C188 °C(lit.) |
| 녹는점 | -15 °C−15 °C(lit.) |
| 굴절률 | 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 |
| 증기압 | 38.5 Pa (20 °C) |
| FEMA | 3873 | METHYL PHENYL SULFIDE |
| 인화점 | 135 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 비중 | 1.058 |
| 색상 | 투명하고 연한 노란색에서 갈색-노란색까지 |
| 냄새 | 프로필렌 글리콜 중 0.10%. 톨루엔 용매 매운 나무 톱밥 |
| 향취 유형 | 용제 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| JECFA Number | 459 |
| BRN | 1904179 |
| 헨리 상수 | 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975) |
| 유전율 | 4.7599999999999998 |
| 안정성 | 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다. |
| 주요 응용 | 청소용품화장품향료 및 향음식 및 음료개인 위생 관리 |
| InChI | 1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
| SMILES | CSc1ccccc1 |
| LogP(분배 계수) | 2.9 at 25℃ |
| NIST | Benzene, (methylthio)-(100-68-5) |
| EPA | Benzene, (methylthio)- (100-68-5) |
화학적 성질
Colorless to yellow liquid
안전 및 규제
| GHS 분류 | 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] |
|---|---|
| 규제 정보 | 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 |
| 유해성 요약 | 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 |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DA6200000 |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 독성 | LD50 orally in Rabbit: 891 mg/kg |
| 관세 코드 | 29309070 |
| 위험 문구(R) | 22-36/37/38 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/39-36/37 |
| 포장분류 | III |
| 위험 등급 | 9Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B |
| 기존화학 물질 | 2000-3-1441 |
| F 고인화성물질 | 13 |
| 위험 참고 사항 | Harmful/Stench |
| 저장 분류 | 10 - Combustible liquids |
용도
개요
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.
출처
Reported found in coffee.
용도
Thioanisole is used in oxidative biotransformations.