티오아니솔

Thioanisole

기본 정보

CAS: 100-68-5
표준 SMILES: CSc1ccccc1
InChIKey: HNKJADCVZUBCPG-UHFFFAOYSA-N
분자식: C7H8S
평균 분자량: 124.21 g/mol
단동위원소 질량: 124.03467126

개요

Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is a member of benzenes and an aryl sulfide. It is functionally related to a thiophenol.

이름 및 식별자

우선 이름: Thioanisole
IUPAC: methylsulfanylbenzene
현지명: 티오아니솔
영어명: Thioanisole
분자식: C7H8S
분자량: 124.2

이름 및 동의어

Thioanisole100-68-5Methyl phenyl sulfideThioanisol(Methylthio)benzeneBenzene, (methylthio)-(Methylsulfanyl)benzeneMETHYLPHENYLSULFIDEPhenylthiomethanePhenyl methyl sulfide(1-Thiaethyl)benzeneMethyl phenyl sulphide

이름 더 보기

티오아니솔MPSMethyl(phenyl)sulfanePHSMEThioanisole (L)Thioanisole Vetec(TM) reagent grade, 98%FEMA 3873

MethylthiobenzeneMethyl phenylsulfideBB4K737YF4Sulfide, methyl phenyl (6CI,8CI)NSC-57916DTXSID8059217FEMA NO. 3873CHEBI:134281

데이터베이스 식별자

CAS: 100-68-5
PubChem CID: 7520
DTXSID: DTXSID8059217
ChEMBL: CHEMBL192899
ChEBI: CHEBI:134281
UNII: BB4K737YF4
EC Number: 202-878-2
Nikkaji: J3.592K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 25.3 Å²
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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Sulfur Compounds

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP · 2건

2.74

2.6

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.958-0.968

Flavoring AgentsEU Flavoring substances

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Warning

H302 (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.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

유해성 정보

Regulatory Information · 4건

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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/12381

Methyl phenyl sulphide: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; Harmful by ingestion; [Alfa Aesar MSDS] See Benzyl methyl sulfide.

Hazard Classes and Categories · 2건

Acute Tox. 4 (98.8%)

Flammable liquids - Category 3

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DA6200000
ridadr: UN 1993 3/PG 3
독성: LD50 orally in Rabbit: 891 mg/kg
HS 번호: 29309070
risk_code: 22-36/37/38

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]

Use Classification · 6건

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzene, (methylthio)-: ACTIVE

응용 분야 · 3건

개요Thioanisole 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.

출처Reported found in coffee.

용도Thioanisole is used in oxidative biotransformations.

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기본 정보

CAS: 100-68-5
표준 SMILES: CSc1ccccc1
InChIKey: HNKJADCVZUBCPG-UHFFFAOYSA-N
분자식: C7H8S
평균 분자량: 124.21 g/mol
단동위원소 질량: 124.03467126

개요