チオアニソール
Thioanisole
基本情報
- CAS
100-68-5- 標準SMILES
CSc1ccccc1- InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-N- 分子式
- C7H8S
- 平均分子量
- 124.21 g/mol
- 単同位体質量
- 124.03467126
概要
Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group.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.
名称と識別子
- 優先名称
- Thioanisole
- IUPAC
- methylsulfanylbenzene
- 現地名
- チオアニソール
- 英語名
- Thioanisole
- 分子式
- C7H8S
- 分子量
- 124.2
名称と別名
Thioanisole100-68-5Methyl phenyl sulfideThioanisol(Methylthio)benzeneBenzene, (methylthio)-(Methylsulfanyl)benzeneMETHYLPHENYLSULFIDEPhenylthiomethanePhenyl methyl sulfide(1-Thiaethyl)benzeneMethyl phenyl sulphide
名称をさらに表示
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1-フェニル-1-チアエタンメチルメルカプトベンゼン(メチル)フェニルスルフィドメチル(フェニル)スルフィド(フェニルチオ)メタンチオアニソール, 99%MPSMethyl(phenyl)sulfanePHSMEThioanisole (L)Thioanisole Vetec(TM) reagent grade, 98%FEMA 3873
MethylthiobenzeneMethyl phenylsulfideBB4K737YF4Sulfide, methyl phenyl (6CI,8CI)NSC-57916DTXSID8059217FEMA NO. 3873CHEBI:134281
データベース識別子
- CAS
100-68-5- PubChem CID
- 7520
- DTXSID
DTXSID8059217- ChEMBL
CHEMBL192899- ChEBI
CHEBI:134281- UNII
- BB4K737YF4
- EC Number
- 202-878-2
- Nikkaji
- J3.592K
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 25.3 Ų
- 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
実験および物理化学的性質
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
物理化学的性質
- 融点
- 15 °C · −15 °C (5 °F; 258 K)
- 沸点
- 193 °C · 193 °C (379 °F; 466 K)
- 比重(密度)
- 1.0533 g/cm3 · 1.0533 g/cm3
- 蒸気圧
- 38.5 Pa · 38.5 Pa (20 °C)
- FEMA
- 3873 · 3873 | METHYL PHENYL SULFIDE
- 屈折率
- 1.59 · 1.59
- 闪点
- 57 °C · 57 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 1 mg/l · <1mg/l
- 外見
- liquid
- 色
- colorless
- 比重
- 1.058 · 1.058
- 臭い (Odor)
- 0.1 %。トルエン溶剤 · 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
- 水溶解度
- 不溶性
- 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
- 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
- 2.9 at · 2.9 at 25℃
- CAS データベース
- 100 · 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)
化学的性質
化学的特性Colorless to yellow liquid
化学性质沸点82~85℃
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
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
安全データ
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DA6200000
- ridadr
- UN 1993 3/PG 3
- 毒性
- LD50 orally in Rabbit: 891 mg/kg
- hs_code
- 29309070
- risk_code
- 22-36/37/38
- 化審法
- (3)-1098
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- hazard_note
- Harmful/Stench
- safety_code
- 26-36/39-36/37
- hazard_class
- 9
- packing_group
- III
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
- ストレージクラス
- 10 - Combustible liquids
- 危険度評価（NFPA 704基準/消防庁データ）
- 人的[青]=1
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
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
応用分野
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.
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下流製品
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