CAS 90536-66-6 4-Mesylphenylacetic acid (HCID 572345)

名称と識別子

優先名称: 4-Mesylphenylacetic acid
IUPAC: 2-(4-methylsulfonylphenyl)acetic acid
現地名: 4-(メチルスルホニル)フェニル酢酸
英語名: 4-Methylsulphonylphenylacetic acid
分子式: C9H10O4S
分子量: 214.24

名称と別名

90536-66-64-(Methylsulfonyl)phenylacetic acid2-(4-(Methylsulfonyl)phenyl)acetic acid4-mesylphenylacetic acid2-[4-(methylsulfonyl)phenyl]acetic acid4-(Methylsulfonyl)benzeneacetic acidC39I2W89XI4-(Methylsulfonyl)-benzeneacetic acid4-(Methylsulfonyl)-phenyl acetic acidDTXSID70341331RefChem:524407DTXCID90292412

名称をさらに表示

4-(メチルスルホニル)フェニル酢酸(4-メチルスルホニルフェニル)酢酸4-(メチルスルホニル)ベンゼン酢酸4-メチルスルホニルベンゼン酢酸4-メシルベンゼン酢酸4-メチルスルホニルフェニル酢酸4-(メチルスルホニル)フェニル酢酸, 97%TIMTEC-BB SBB009970Etoricoxib?USP RC BEtocoxib impurity 24-(Methylsulfonyl)phEtoricoxib impurity MOTHER BUILDING BLOCKSEtoricoxib Impurity 284-Mesylbenzeneacetic acidEtoricoxib Intermediate 5

618-577-84-methylsulphonylphenylacetic acid2-(4-methylsulfonylphenyl)acetic acid(4-methanesulfonylphenyl)acetic acid[4-(Methylsulfonyl)phenyl]acetic acidMFCD002164952-(4-Methanesulfonylphenyl)Acetic Acid4-Methanesulfonylphenylacetic acid

データベース識別子

CAS: 90536-66-6
PubChem CID: 572345
DTXSID: DTXSID70341331
UNII: C39I2W89XI
EC Number: 618-577-8
Nikkaji: J373.565F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 79.8 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: 3
重原子数: 14
形式電荷: 0
複雑度: 293

実験および物理化学的性質

LogP0.06

物理化学的性質

融点: 136 · 136-140 °C(lit.)
沸点: 324.37 °C · 324.37°C (rough estimate)
比重(密度): 1.423 · 1.4230 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.9 · 3.90±0.10(Predicted)
色: 白色～淡黄色
水溶解度: わずかな
BRN: 2646649 · 2646649
InChI: InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey: HGGWOSYNRVOQJH-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(S(C)(=O)=O)C=C1
CAS データベース: 90536 · 90536-66-6(CAS DataBase Reference)

化学的性質

化学的特性yellow to beige-brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (20.4%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (20.4%)

安全データ

wgk: 3
hs_code: 29309090
risk_code: 36
hazard_code: Xi
hazard_note: Irritant
safety_code: 26
Hazard Classifications: Eye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-(Methylsulfonyl)phenylacetic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals agrochemicals and dyestuff fields.

調製方法 · 1 件

製造方法synthesis of 4-(Methylsulfonyl)phenylacetic acid: 1-(4-Methanesulfonyl-phenyl)-ethanone (20 mmol), morpholine (60 mmol) and elemental sulfur (40 mmol) were added in a round-bottom flask and refluxed for 2 h at 398 K. A 3N solution of NaOH (20 ml) was then added, and the reaction mixture refluxed for an additional 30 min. After cooling, the mixture was filtered and the filtrate was acidified with HCl to pH 6. The solution was again filtered off and washed with ethyl acetate. The resulting aqueous fraction was finally acidified with diluted HCl, to yield the pure product as a white solid. Crystals suitable for X-ray analysis were obtained by slow evaporation of an ethanol/water (1:1 v/v) solution.