Benzoic acid, 2-mercapto-, methyl ester (HCID 21009)

名称と識別子

優先名称: Benzoic acid, 2-mercapto-, methyl ester
IUPAC: methyl 2-sulfanylbenzoate
現地名: チオサリチル酸メチル
英語名: Methyl thiosalicylate
分子式: C8H8O2S
分子量: 168.21

名称と別名

Benzoic acid, 2-mercapto-, methyl esterRefChem:565658Methyl thiosalicylateMethyl 2-mercaptobenzoate4892-02-8Methyl 2-sulfanylbenzoateMFCD00060678Methyl o-mercaptobenzoatemethyl-2-mercaptobenzoateUSAF MA-15Methyl-o-mercaptobenzoate2-(Methoxycarbonyl)thiophenol

名称をさらに表示

チオサリチル酸メチル2-メルカプト安息香酸メチルメチル2-メルカプトベンゾアートメチル 2-スルファニルベンゾアートMethyl 2-ThiosalicylateCL058thiosaLNSC 30156METHYL THIOSALICYLATMethyl thiosalicyateMethylThiosalicylate>

BENZOIC ACID, o-MERCAPTO-, METHYL ESTER2-carbmethoxy thiophenol2-Mercaptobenzoic Acid Methyl EsterNSC-30156methyl 2-mercapto-benzoateAI3-26181NSC30156SY025573

データベース識別子

CAS: 4892-02-8
PubChem CID: 21009
DTXSID: DTXSID30863468
UNII: 66T62U8QUZ
EC Number: 628-716-4
Nikkaji: J42.043C

物性

構造計算による物性

XLogP: 1.9
極性表面積: 27.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 164 °C · 164 °C
沸点: 98 · 98-100 °C/2 mmHg (lit.)
比重(密度): 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.591(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 5.84 · 5.84±0.43(Predicted)
外見: 液体
比重: 1.223 · 1.223
色: 無色透明～薄黄色または薄緑色
安定性: 空気に敏感
InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKey: BAQGCWNPCFABAY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1S
CAS データベース: 4892 · 4892-02-8(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to light yellow or light green

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 2-mercapto-, methyl ester

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: DH3500000
hs_code: 29309090
risk_code: 20/21/22-36/37/38
消防法: 危-4-3-III
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Methyl thiosalicylate may be used:in the synthesis of thioxanthone, an efficient enantioselective organocatalyst for the intramolecular [2+2] photocycloaddition reactionas anionic bidentate ligand, in the preparation of ′2+1′ type complexes of [(99m)Tc]-tricarbonyltechnetium(I) and [(188)Re]-tricarbonylrhenium(I)in the synthesis of a series of benzisothiazolone derivativesin the synthesis of a new fused benzoheterocyclic compound, [1]benzothieno[3,2-b]furan

一般的な説明Methyl thiosalicylate may be benefecial in preventing mercury-induced toxicity.