기본 정보
- 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Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group.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 Ų
- 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
2.74
2.6
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.958-0.968
Flavoring AgentsEU Flavoring substances
Solubility
0.506 mg/mL at 25 °C
insoluble in water; soluble in alcohol and oil
(in ethanol)
Boiling Point
188.00 to 193.00 °C. @ 760.00 mm Hg
188-193 °C
Melting Point-15 °C
Refractive Index1.532-1.551
Physical Description
Colorless liquid with a stench; [Alfa Aesar MSDS]
Liquid
colourless or slightly yellow liquid with unpleasant odour
물리화학적 성질
- 녹는점
- 15 °C · −15 °C(lit.)
- 끓는 점
- 188 °C · 188 °C(lit.)
- 밀도
- 1.057 g/mL · 1.057 g/mL at 20 °C(lit.)
- 증기압
- 38.5 Pa · 38.5 Pa (20 °C)
- 굴절률
- 20 · n20/D 1.587(lit.)
- FEMA
- 3873 · 3873 | METHYL PHENYL SULFIDE
- 인화점
- 135 °F · 135 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 1 mg/L · <1mg/L
- 물리적 상태
- 액체
- Specific Gravity
- 1.058 · 1.058
- 색상
- 투명하고 연한 노란색에서 갈색-노란색까지
- 냄새
- 0.1 % · 프로필렌 글리콜 중 0.10%. 톨루엔 용매 매운 나무 톱밥
- 냄새 유형
- 용제
- 생물학적 소스
- synthetic
- 수용성
- 불용성
- JECFA Number
- 459 · 459
- BRN
- 1904179 · 1904179
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975)
- Dielectric constant
- 4.76 · 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
- 2.9 at · 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
GHS Classification
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
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
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
- hazard_code
- Xn
- safety_code
- 26-36/39-36/37
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- 2000-3-1441
- F 고인화성물질
- 13
- 위험 참고 사항
- Harmful/Stench
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzene, (methylthio)-: ACTIVE
응용 분야
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.
상·하류 제품 정보
상류 원료
하류 제품
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