((Phenylthioxomethyl)thio)acetic acid (HCID 70336)

名称と識別子

優先名称: ((Phenylthioxomethyl)thio)acetic acid
IUPAC: 2-(benzenecarbonothioylsulfanyl)acetic acid
現地名: 2-(α-チオキソベンジルチオ)酢酸
英語名: 2-(Benzothioylthio)acetic acid
分子式: C9H8O2S2
分子量: 212.29

名称と別名

Acetic acid, [(phenylthioxomethyl)thio]-EINECS 213-393-0((Phenylthioxomethyl)thio)acetic acidDTXSID30240972[(phenylthioxomethyl)thio]acetic acidNSC 42331NSC 68200Acetic acid, ((phenylthioxomethyl)thio)-RefChem:390447Thiobenzoylmercaptoacetic acidDTXCID60163463213-393-0

名称をさらに表示

[フェニル(チオカルボニル)チオ]酢酸[(チオベンゾイル)チオ]酢酸(α-チオキソベンジルチオ)酢酸2-(α-チオキソベンジルチオ)酢酸(チオベンゾイルチオ)酢酸S-(チオベンゾイル)チオグリコール酸S-(チオベンゾイル)チオグリコール酸 (チオベンゾイルチオ)酢酸[(フェニルカルボノチオイル)チオ]酢酸2-(ベンゼンカルボチオイルスルファニル)酢酸ジチオ安息香酸カルボキシメチル2-(Benzothioylthio)aThiobenzoyl thioglycolate.S-THIOGLYCOLIC ACID(TBTGA)(THIOBENZOYLTHIO)ACETIC ACIDTHIOBENZOYLTHIOGLYCOLIC ACID2-(benzodithioyl)acetic acid2-(Benzothioylthio)acetic acidTHIOBENZOYL-MERCAPTOACETIC ACIDTHIOBENZOYLSULFANYL ACETIC ACID

942-91-6S-(Thiobenzoyl)thioglycolic acid2-((Phenylcarbonothioyl)thio)acetic acid2-(benzenecarbonothioylsulfanyl)acetic acid[(phenylcarbonothioyl)thio]acetic acidMFCD00004927C9H8O2S2Carboxymethyl dithiobenzoate

データベース識別子

CAS: 942-91-6
PubChem CID: 70336
DTXSID: DTXSID30240972
ChEMBL: CHEMBL457019
EC Number: 213-393-0
Nikkaji: J114G

物性

構造計算による物性

XLogP: 2.5
極性表面積: 94.7 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 198

物理化学的性質

融点: 125 · 125-127 °C(lit.)
沸点: 375.5 · 375.5±44.0 °C(Predicted)
比重(密度): 1.379 · 1.379±0.06 g/cm3(Predicted)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 25 mg/mL, · アセトン: 可溶25mg/mL, 透明
酸解離定数(Pka): 2.91 · 2.91±0.10(Predicted)
外見: powder to crystal
色: Orange to Brown to Dark red
InChI: 1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N
SMILES: OC(=O)CSC(=S)c1ccccc1
CAS データベース: 942 · 942-91-6(CAS DataBase Reference)

化学的性質

化学的特性DARK RED CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
ridadr: UN 3335
hs_code: 29309070
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用S-(Thiobenzoyl)thioglycolic acid ((thiobenzoylthio)acetic acid) was employed as reversible addition-fragmentation chain transfer (RAFT) agent during the copolymerization of styrene and divinylbenzene. It was also employed as chain-transfer agent for the RAFT polymerizations of styrene, methyl methacrylate and butyl acrylate.It may be used to synthesize the following:N-Thiobenzoyl-DL-threonine ethyl ester by reacting with DL-threonine.Thiobenzoic acid O-esters by reacting with alkoxides.N-Thiobenzoylamino acids by reacting with amino acids.

一般的な説明S-(Thiobenzoyl)thioglycolic acid (TBTGA) also known as (thiobenzoylthio)acetic acid is a reagent used for thiobenzoylation. It participates in the transformation of threonine into β-methylcysteine.