基本信息
- 标准SMILES
CSc1ccccc1- InChIKey
HNKJADCVZUBCPG-UHFFFAOYSA-N- 分子式
- C7H8S
- 平均分子量
- 124.21 g/mol
- 单同位素质量
- 124.03467126
概述
Thioanisole is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group.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.
名称与标识
- 首选名称
- Thioanisole
- IUPAC
- methylsulfanylbenzene
- 中文名
- 甲基苯基硫醚
- 英文名
- Thioanisole
- 分子式
- C7H8S
- 分子量
- 124.2
名称与别名
Thioanisole100-68-5Methyl phenyl sulfideThioanisol(Methylthio)benzeneBenzene, (methylthio)-(Methylsulfanyl)benzeneMETHYLPHENYLSULFIDEPhenylthiomethanePhenyl methyl sulfide(1-Thiaethyl)benzeneMethyl phenyl sulphide
展开更多名称
苯甲硫醚茴香硫醚苯硫基甲烷大茴香硫醚硫代苯甲醚甲基苯硫醚甲基苯基硫醚苯基甲基硫醚甲基苯基硫化物硅树脂聚醚乳液MPSMethyl(phenyl)sulfanePHSMEThioanisole (L)Thioanisole Vetec(TM) reagent grade, 98%FEMA 3873
MethylthiobenzeneMethyl phenylsulfideBB4K737YF4Sulfide, methyl phenyl (6CI,8CI)NSC-57916DTXSID8059217FEMA NO. 3873CHEBI:134281
数据库标识
- CAS
100-68-5- PubChem CID
- 7520
- DTXSID
DTXSID8059217- ChEMBL
CHEMBL192899- ChEBI
CHEBI:134281- UNII
- BB4K737YF4
- EC Number
- 202-878-2
- Nikkaji
- J3.592K
性质
结构计算性质
- XLogP
- 2.7
- 极性表面积
- 25.3 Ų
- 氢键供体
- 0
- 氢键受体
- 1
- 可旋转键
- 1
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 55.4
实验与物化性质
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
物理化学性质
- 熔点
- 15 °C · −15 °C(lit.)
- 沸点
- 188 °C · 188 °C(lit.)
- 密度
- 1.057 g/mL · 1.057 g/mL at 20 °C(lit.)
- 蒸气压
- 38.5 Pa · 38.5 Pa (20 °C)
- 折射率
- 20 · n20/D 1.587(lit.)
- FEMA
- 3873 · 3873 | METHYL PHENYL SULFIDE
- 闪点
- 135 °F · 135 °F
- 储存条件
- 30 °C · Store below +30°C.
- 溶解度
- 1 mg/l · <1mg/l
- 形态
- Liquid
- 颜色
- Clear light yellow to brown-yellow
- 比重
- 1.058 · 1.058
- 气味 (Odor)
- 0.1 % · at 0.10 % in propylene glycol. toluene solvent spicy woody sawdust
- 香型
- solvent
- 生物来源
- synthetic
- 水溶解性
- INSOLUBLE
- 敏感性
- Stench
- JECFA Number
- 459 · 459
- BRN
- 1904179 · 1904179
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Hine and Mookerjee (1975)
- 介电常数
- 4.76 · 4.7599999999999998
- 稳定性
- Stable. Combustible. Incompatible with strong oxidizing agents.
- 主要应用
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- 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 数据库
- 100 · 100-68-5(CAS DataBase Reference)
- NIST化学物质信息
- Benzene, (methylthio)-(100-68-5)
- EPA化学物质信息
- Benzene, (methylthio)- (100-68-5)
化学性质
无色液体，沸点187－188oC，相对密度1.0533，闪点75oC，折射率1.5842。不溶于水，可溶于一般有机溶剂。
安全与法规
GHS分类
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]
危害信息
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
安全数据
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- 毒性
- LD50 orally in Rabbit: 891 mg/kg
- RTECS号
- DA6200000
- hazard_note
- Harmful/Stench
- 包装类别
- III
- 危险等级
- 9
- 存储类别
- 10 - Combustible liquids
- 安全说明
- 26-36/39-36/37
- 海关编码
- 29309070
- 危险品标志
- Xn
- 危险性类别
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1B
- 危险类别码
- 22-36/37/38
- 危险品运输编号
- UN 1993 3/PG 3
毒性防护
毒性GRAS(FEMA)。
化学与工业
药理信息
Cellular LocationsMembrane
用途与制造
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
应用领域
用途它是光固化引发剂UV-907的重要原料。
用途高效启动剂，用于酸催化裂解N-Z, O-benzyl 和 O-methyl保护基团。
用途用作农药、医药、染料中间体
上下游产品信息
上游原料
下游产品
试剂价格
- A14846 · 2500g
- 苯甲硫醚Thioanisole — 6557元
- 13867 · 2.5kg
- 苯甲硫醚Thioanisole, 99%, Thermo Scientific Chemicals — 8285元
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