3-(メチルスルホニル)安息香酸

3-Methanesulfonylbenzoic acid

HCID 220380

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基本情報

CAS: 5345-27-7
標準SMILES: CS(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: KUTBMATZUQWFSR-UHFFFAOYSA-N
分子式: C8H8O4S
平均分子量: 200.21 g/mol
単同位体質量: 200.01432974

名称と識別子

優先名称: 3-Methanesulfonylbenzoic acid
IUPAC: 3-methylsulfonylbenzoic acid
現地名: 3-(メチルスルホニル)安息香酸
英語名: 3-(METHYLSULFONYL)BENZOIC ACID
分子式: C8H8O4S
分子量: 200.21

名称と別名

3-methanesulfonylbenzoic acidRefChem:502985629-966-73-(methylsulfonyl)benzoic acid5345-27-73-(methylsulphonyl)benzoic acid3-methylsulfonylbenzoic acid3-Methylsulfonyl benzoic acid3-methylsulphonylbenzoic acidMFCD00216488Oprea1_3617263-Methanesulfonyl benzoic acid

名称をさらに表示

3-(メチルスルホニル)安息香酸3-メシル安息香酸3-メチルスルホニル安息香酸3‐メチルスルホニル安息香酸3-MethylsulfonylRARECHEM AL BO 2292TIMTEC-BB SBB0058043-(METHYLSULFONYL)B3-Mesylbenzoic acidm-Methylsulfonylbenzoic acid3-(Methylsulphonyl)benzoicAci

3-methylsulphonyl benzoic acid3-(methanesulfonyl)benzoic acid3-(methylsulfonyl)-benzoic acidCS-W0025273-(Methylsulfonyl)benzoic acid, AldrichCPRBenzoic acid, 3-(methylsulfonyl)-3-Methanesulfonyl-benzoic acidNSC3019

データベース識別子

CAS: 5345-27-7
PubChem CID: 220380
DTXSID: DTXSID80277596
ChEMBL: CHEMBL98530
EC Number: 629-966-7
Nikkaji: J135.797B

物性

構造計算による物性

XLogP: 0.6
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: 2
重原子数: 13
形式電荷: 0
複雑度: 288

物理化学的性質

融点: 230 · 230-238 °C
沸点: 230 · 230-238°C
比重(密度): 1.4787 · 1.4787 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1 · pK1:3.52 (25°C)
外見: 粉
色: 白色～わずかに黄色
InChI: InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: KUTBMATZUQWFSR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(S(C)(=O)=O)=C1
CAS データベース: 5345 · 5345-27-7(CAS DataBase Reference)

化学的性質

化学的特性White to very slightly yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (17.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 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 (17.4%)

安全データ

hs_code: 29163990
risk_code: 41
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-39-26

化学と産業

応用分野 · 1 件

使用3-(methylsulfonyl)benzoic acid is important organic synthesis intermediate, there is larger using value in producer faces such as dyestuff, medicine and agricultural chemicals.Especially in agriculture Prescription face, is the important intermediate for synthesizing mesotrione.