ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /化合物

フェネトール

Phenetole

HCID 7674
ノートを作成反応を作成見積依頼を出す
印刷プレビュー

データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます

基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
103-73-1
標準SMILES
CCOc1ccccc1
InChIKey
DLRJIFUOBPOJNS-UHFFFAOYSA-N
分子式
C8H10O
平均分子量
122.16 g/mol
単同位体質量
122.07316494

概要

Phenetole is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group.

名称と識別子

優先名称
Phenetole
IUPAC
ethoxybenzene
現地名
フェネトール
英語名
Phenetole
分子式
C8H10O
分子量
122.16

名称と別名

PHENETOLEEthoxybenzene103-73-1Ethyl phenyl etherBenzene, ethoxy-PhenetolPhenyl ethyl etherBenzene, ethoxyPhenoxyethaneEther, ethyl phenylRB8LU2C57FNSC-406706
名称をさらに表示
フェネトールフェニルエチルエーテル1-(エトキシ)ベンゼンエトキシベンゼンフェノールエチルエーテルエチルフェニルエーテル1-エトキシベンゼンエチルフェニルエ-テルフェネトール エトキシベンゼンPHENTOLEEthoxybenzolPhenetole>ethoxy-benzen
DTXSID7059278CHEBI:67129RefChem:929009DTXCID7032767203-139-7MFCD00009090Ether, ethyl phenyl-A Phenoxyethane

データベース識別子

CAS
103-73-1
PubChem CID
7674
DTXSID
DTXSID7059278
ChEMBL
CHEMBL499585
ChEBI
CHEBI:67129
UNII
RB8LU2C57F
EC Number
203-139-7
Nikkaji
J5.020B

物性

構造計算による物性補完中

XLogP
2.5
極性表面積
9.2 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
2
重原子数
9
形式電荷
0
複雑度
65

実験および物理化学的性質

Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials PropertiesBoiling point
LogP · 2 件

Log Kow = 2.51

2.51

OdorDISTINCTIVE ODOR
Density · 2 件

0.967 @ 20 °C/4 °C

% IN SATURATED AIR: 0.224; DENSITY OF SATURATED AIR: 1.01 (AIR= 1.0)

ViscosityLiquid viscosity = 4.2389X10-3 Pa.s @ melting point
Color/Form · 2 件

OILY LIQ

COLORLESS

Solubility · 2 件

SOL IN ETHANOL, ETHER, CARBON TETRACHLORIDE

Water Solubility = 5.69X10+2 mg/L at 25 °C

Flash Point145 °F (63 °C)OC
Boiling Point171-173 °C
Melting Point-30.0 °C

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 · 6 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 2 notifications to the ECHA C&L Inventory.

Warning

H226: Flammable liquid and vapor [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzene, ethoxy-

Status: Active Update: 07-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/12309

Benzene, ethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Oral LD50 (mouse) = 2200 mg/kg; Effects in animal experiments include excitement, tremor, convulsions, and fatty liver degeneration; [RTECS] May cause irritation; Effects in high-dose animal studies include convulsions and fatty liver degeneration; [MSDSonline]

NFPA Hazard Classification · 3 件

0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.

2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.

0 - Materials that in themselves are normally stable, even under fire conditions.

Peroxide Forming Chemical · 4 件

Phenetole

D: Other compounds that may form peroxides

No amount of peroxides were found in new commerically available containers

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

... PHENETOLE, LIKE ANISOLE, IS HYDROXYLATED IN PARA POSITION & EXCRETED AS GLUCURONIDE & ETHEREAL SULFATE.

Wild type, mutant, and recombinant bacterial strains capable of oxidizing aromatic hydrocarbons were screened for their ability to oxidize anisole, and phenetole. Toluene induced cells of Pseudomonas putida F39/D transformed anisole to a compound tentatively identified as cis-1,2-dihydroxy-3-methoxycyclohexa-3,5-diene, 2-methoxyphenol, catechol, and trace amounts of phenol while phenetole was converted primarily to cis-1,2-dihydroxy-3-ethoxycyclohexa-3,5-diene and 2-ethoxyphenol. Induced cells of Pseudomonas sp. NCIB 9816/11 and Beijerinckia sp. B8/36 transformed anisole to phenol, and phenetole to phenol and ethenyloxybenzene. Toluene induced cells of P. putida BG1 converted anisole to phenol but did not oxidize phenetole. In contrast, toluene induced cells of P. mendocina KRl, which oxidize toluene via monooxygenation at the para position, transformed anisole to 4-methoxyphenol, and phenetole to 2-, 3-and 4-ethoxyphenol. The involvement of toluene and naphthalene dioxygenases in the reactions catalyzed by strains F39/D and NCIB 9816/11, respectively, was confirmed with recombinant E. coli strains expressing the cloned dioxygenase genes. The results show that the oxygenases from different Pseudomonas strains oxidize anisole and phenetole to different hydroxylated products.

Absorption, Distribution and Excretion... EXCRETED AS GLUCURONIDE & ETHEREAL SULFATE.

用途と製造

Uses · 3 件

Used as an intermediate, in perfumes, and as a research chemical; [HSDB]

RESEARCH CHEMICAL

CHEMICAL INTERMEDIATE & IN PERFUMERY

U.S. Production · 2 件

(1972) PROBABLY GREATER THAN 4.54X10+5 GRAMS

(1975) PROBABLY LESS THAN 4.54X10+5 GRAMS

Methods of ManufacturingPREPN: PREPD FROM PHENOL OR ITS SALTS BY USE OF FOLLOWING: ETHYL CHLORIDE; ETHYL BROMIDE; ETHYL P-TOLUENESULFONATE; DIETHYL SULFATE OR TRIETHYL PHOSPHATE.

関連反応

52 件
反応記録を作成
HRID 104761 の反応式
HRID 104761反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 119353 の反応式
HRID 119353反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 165491 の反応式
HRID 165491反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 180773 の反応式
HRID 180773反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 294713 の反応式
HRID 294713反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 328600 の反応式
HRID 328600反応物としてuspto-grants-1977_04
HRID 483727 の反応式
HRID 483727反応物としてuspto-grants-1993_07
HRID 576338 の反応式
HRID 576338反応物としてuspto-grants-2015_05
1 / 7 ページ

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
Vapor Pressure · 3 件

1.53 [mmHg]

Vapor pressure = 1.56 mm Hg at 25 °C

1.53 MM HG @ 25 °C

物理化学的性質

融点
30 °C · −30 °C(lit.)
沸点
169 · 169-170 °C(lit.)
比重(密度)
0.966 g/mL · 0.966 g/mL at 25 °C(lit.)
蒸気圧
2.266 hPa · 2.266hPa at 25℃
屈折率
20 · n20/D 1.507(lit.)
闪点
135 °F · 135 °F
貯蔵温度
Sealed in dry,Room Temperature
溶解性
アルコール: 易溶性(lit.)
外見
液体
酸解離定数(Pka)
0 · 0[at 20 ℃]
色
無色透明~ごくわずかに黄色
水溶解度
実質的に不溶
比熱容量
1.87 J/ · Cp(liquid): 1.87 J/(g·K), at 25℃
Merck
14 · 14,7229
BRN
636270 · 636270
Henry's Law Constant
1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Li and Carr (1993)
Dielectric constant
4.2 · 4.2(20℃)
InChIKey
DLRJIFUOBPOJNS-UHFFFAOYSA-N
LogP
2.041 at · 2.041 at 23℃
CAS データベース
103 · 103-73-1(CAS DataBase Reference)
NISTの化学物質情報
Benzene, ethoxy-(103-73-1)
EPAの化学物質情報
Benzene, ethoxy- (103-73-1)

化学的性質

化学的特性CLEAR COLOURLESS TO VERY SLIGHTLY YELLOW LIQUID

Removal of Peroxides from Ethers with Cerous Hydroxide

Hazard Classes and Categories · 2 件

Flam. Liq. 3 (100%)

Flammable liquids - Category 3

Critical Temperature and PressureCritical Temperature: 647.15 deg K. Critical Pressure: 3.4248X10+6 Pa

安全と保護具

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 550(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that phenetole will have low mobility in soil(SRC). Volatilization of phenetole may be important from moist soil surfaces(SRC) given an estimated Henry's Law constant of 4.4X10-4 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5) and from dry soil surfaces(SRC) based on an experimental vapor pressure of 1.56 mm Hg(4). Biodegradation of phenetole is expected to be an important fate process in soil according to two biodegradation studies(6,7).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 550(SRC), determined from an experimental log Kow(2) and a recommended regression-derived equation(3), indicates that phenetole may adsorb to suspended solids and sediment(SRC) in the water. Phenetole would volatilize from water surfaces based on an estimated Henry's Law constant of 4.4X10-4 atm-cu m/mole(SRC), calculated from experimental values for vapor pressure(4) and water solubility(5). Estimated half-lives for a model river and model lake are 5 hours and 5 days, respectively(3,SRC). An estimated BCF value of 48(3,SRC), from an experimental log Kow(2), suggests that bioconcentration of phenetole may be moderate, not high(SRC) according to a classification scheme(6). Biodegradation of phenetole is expected to be an important fate process in water according to two biodegradation studies(7,8).

ATMOSPHERIC FATE: According to a suggested classification scheme(1), an experimental vapor pressure of 1.56 mm Hg at 25 °C(2,SRC) indicates that phenetole will exist in the vapor phase in the ambient atmosphere. Vapor-phase phenetole is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 14 hours(3,SRC).

Adverse EffectsNeurotoxin - Other CNS neurotoxin
Soil Adsorption/Mobility · 1 件

The Koc of phenetole is estimated as approximately 550(SRC), using an experimental log Kow of 2.51(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that phenetole has low mobility in soil(SRC).

Artificial Pollution SourcesPhenetole's production and use as a chemical intermediate and in perfumery(1) may result in its release to the environment through various waste streams(SRC).
Environmental BiodegradationA two-week biodegradation study using 30 mg/l sludge and a phenetole concentration of 100 mg/l gave a theoretical BOD of 63%(1). Using an electrolytic respirometer, phenetole had a theoretical BOD of 52-69% after a lag of 130-150 hours(2).
Environmental Bioconcentration · 1 件

An estimated BCF value of 48 was calculated for phenetole(SRC), using an experimental log Kow of 2.51(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF value suggests that bioconcentration in aquatic organisms may be moderate, not high(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for phenetole is estimated as 4.4X10-4 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 1.56 mm Hg(1), and water solubility, 569 mg/l(2). This value indicates that phenetole will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 5 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 5 days(3,SRC). Phenetole's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil surfaces may occur(SRC).

Non-Human Toxicity ExcerptsSLIGHTLY IRRITATING TO SKIN OF RABBITS. /FROM TABLE/
Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of phenetole with photochemically produced hydroxyl radicals has been estimated as 2.8X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 14 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC).

Probable Routes of Human ExposureOccupational exposure to ethers, such as phenetole(SRC), can occur through dermal contact, inhalation, and ingestion(1).
Environmental Water ConcentrationsSURFACE WATER: Phenetole was identified in Spirit Lake which is located within the blast zone of Mount St. Helens, Washington(1).
Environmental Fate/Exposure Summary · 1 件

Phenetole's production and use as a chemical intermediate and in perfumery may result in its release to the environment through various waste streams. Phenetole has been identified in lake water. If released to soil, phenetole will have low mobility. Volatilization of phenetole may be important from moist and dry soil surfaces. Biodegradation of phenetole is expected to be an important fate process in soil and water according to two biodegradation studies. If released to water, phenetole may adsorb to suspended solids and sediment. Phenetole would volatilize from water surfaces with estimated half-lives for a model river and model lake of 5 hours and 5 days, respectively. An estimated BCF value of 48 suggests that bioconcentration of phenetole may be moderate, not high. If released to the atmosphere, phenetole will exist in the vapor phase. Vapor-phase phenetole is degraded in the atmosphere by reaction with photochemically produced hydroxyl radicals with an estimated half-life of about 14 hours. (SRC)

安全データ

wgk
2
tsca
TSCA listed
rtecs
SI7700000
ridadr
UN 1993 3/PG 3
毒性
MLD in rats (mg/kg): 3500-4000 s.c. (Binet)
hs_code
29093090
risk_code
10-34-11
化審法
(3)-557
消防法
危-4-2-III
hazard_code
F,C
safety_code
24/25-45-36/37/39-26-16
hazard_class
3
packing_group
III
有毒物質データの
103-73-1(Hazardous Substances Data)
General Manufacturing InformationBenzene, ethoxy-: ACTIVE
応用分野 · 5 件

解説ethoxybenzene.C8H10O(122.17).C6H5OC2H2.フェネトールは,フェノールをヨウ化エチルあるいは硫酸ジエチルでエチル化すると得られる.芳香をもった液体.融点-33 ℃,沸点172 ℃.d2040.9666.n18.8D1.5084.エタノール,エーテルに易溶,水に不溶.特殊な溶剤に用いられる.森北出版「化学辞典(第2版)

用途有機合成原料、香料材料。

用途染料、香料、医薬などの合成中間体、また特殊溶剤として使用される。

説明Phenetole is a colorless liquid which is prepared by etherification of phenol with ethyl chloride or diethyl sulfate. Phenyl ethyl ether is an intermediate in numerous organic syntheses.

使用Ethoxybenzene (Phenetole) was used as an analyte in assaying the performance of the porous graphitic carbon (PGC) particles.

調製方法 · 1 件

純化方法Small quantities of phenol can be removed by shaking with NaOH, but this is not a very likely contaminant of commercial material. Fractional distillation from sodium, at low pressures, probably gives adequate purification. It can be dissolved in diethyl ether and washed with 10% NaOH (to remove phenols), then water. The ethereal solution is evaporated, and the phenetole is fractionally distilled under vacuum. [Beilstein 6 H 140, 6 I 80, 6 II 142, 6 III 545.]

上流・下流製品情報

上流原料

ブロモエタン

下流製品

ラロキシフェンO-(2-MethoxyEthoxy)BenzeneSulfonamide1-(4,6-ジメトキシ-1,3,5-トリアジン-2-イル)-3-[[2-(2-メトキシエトキシ)フェニル]スルホニル]尿素m-エトキシアニリンβブロモフェネトール4-エトキシフェニル酢酸エチル4'-エトキシアセトフェノンエトフェンプロックスメチルこはく酸1-クロロ-2-(4-エトキシベンジル)-4-ヨードベンゼン2-エトキシフェノール4-エトキシベンゼンスルホニルクロリド(2-クロロ-5-ヨードフェニル)(4-エトキシフェニル)メタノン4-(3-エトキシフェニル)-4-オキソ酪酸

補足説明

定義ChEBI: An aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group.