2-Phenylethanethiol (HCID 78126)

名称と識別子

優先名称: 2-Phenylethanethiol
IUPAC: 2-phenylethanethiol
現地名: 2-フェニルエチルメルカプタン
英語名: 2-Phenylethanethiol
分子式: C8H10S
分子量: 138.23

名称と別名

2-Phenylethanethiol4410-99-5Phenethyl mercaptanBenzeneethanethiolPhenylethyl mercaptan2-phenyl-1-ethanethiolPhenylethylthiolUNII-I4TH2T2INYI4TH2T2INY2-phenethylmercaptanPHENETHYLTHIOLb-Phenylethylmercaptan

名称をさらに表示

2-フェニルエチルメルカプタンフェネチルメルカプタン2-フェニル-1-エタンチオール2-フェニルエタンチオールベンゼンエタンチオール2-フェニルエタン-1-チオールフェニルエチルメルカプタンフェネチルチオアルコール2-Phenylethane-1-thiol2-PHENYLETHYL MERCAPTAN2-PhenylethylthiolFemano.3894Phenylethanethiol

Benzeneethanethiol, 9CINSC-2616EINECS 224-563-91-Mercapto-2-phenylethaneETHANETHIOL, 2-PHENYL-FEMA NO. 3894FEMA 3894DTXSID60196039

データベース識別子

CAS: 4410-99-5
PubChem CID: 78126
DTXSID: DTXSID60196039
UNII: I4TH2T2INY
EC Number: 224-563-9
Nikkaji: J205.789A

物性

構造計算による物性

XLogP: 2.6
極性表面積: 1 Å²
水素結合供与体数: 1
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

Density1.027-1.037

Solubility · 2 件

insoluble in water, soluble in ethanol, triacetin and heptane

(in ethanol)

Boiling Point · 2 件

217.00 to 218.00 °C. @ 760.00 mm Hg

62 °C

Refractive Index1.560-1.615

Physical Descriptionclear, colourless liquid

Kovats Retention Index · 3 件

1147；1147

1176

1622

物理化学的性質

融点: -30 °C · -30°C (estimate)
沸点: 217 · 217-218 °C (lit.)
比重(密度): 1.032 g/mL · 1.032 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.560(lit.)
FEMA: 3894 · 3894 | PHENYLETHYL MERCAPTAN
闪点: 195 °F · 195 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: 液体
酸解離定数(Pka): 10.4 · 10.40±0.10(Predicted)
色: 無色透明
臭い (Odor): 0.1 %。ゴム硫黄 · プロピレングリコール中0.10%。ゴム硫黄
においのタイプ: ゴム状の
由来生物: synthetic
JECFA Number: 527 · 527
BRN: 1446618 · 1446618
安定性: 安定。強塩基、強酸化剤とは相容れない。
主な用途: フレーバーそして香料
InChI: 1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey: ZMRFRBHYXOQLDK-UHFFFAOYSA-N
SMILES: SCCc1ccccc1
LogP: 2.9 · 2.90
CAS データベース: 4410 · 4410-99-5(CAS DataBase Reference)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 9.4% (11 of 117) of reports.

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (69.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 117 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 11 of 117 reports by companies.；There are 4 notifications provided by 106 of 117 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (88.9%)；Eye Irrit. 2A (69.2%)

法規制情報

Regulatory InformationBenzeneethanethiol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 13
wgk: 3
ridadr: UN 3334
hs_code: 29309090
risk_code: 20/21/22
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 23-24/25-36/37
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 2 件

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

応用分野 · 2 件

使用2-Phenylethanethiol has been used:in preparation of biicosahedral Au (25) clusters protected with various types of thiol ligandsas derivatization reagent for phosphorylated sequences of peptides, for enhancing ionization efficiency in matrix-assisted laser desorption/ionization mass spectrometry

一般的な説明Structures of 2-phenylethanethiol and its 1:1 water clusters have been studied using resonant two-photon ionization spectroscopy.