2-クロロ-5-(メチルチオ)安息香酸

2-Chloro-5-(methylsulfanyl)benzoic acid

HCID 608814

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基本情報

CAS: 51546-12-4
標準SMILES: CSc1ccc(Cl)c(C(=O)O)c1
InChIKey: HJDZJDJRUVAYTR-UHFFFAOYSA-N
分子式: C8H7ClO2S
平均分子量: 202.66 g/mol
単同位体質量: 201.98552814

名称と識別子

優先名称: 2-Chloro-5-(methylsulfanyl)benzoic acid
IUPAC: 2-chloro-5-methylsulfanylbenzoic acid
現地名: 2-クロロ-5-(メチルチオ)安息香酸
英語名: 2-Chloro-5-methylsulfanylbenzoic acid
分子式: C8H7ClO2S
分子量: 202.66

名称と別名

2-Chloro-5-(methylsulfanyl)benzoic acidBenzoic acid, 2-chloro-5-(methylthio)-RefChem:469226629-263-52-Chloro-5-(methylthio)benzoic acid51546-12-42-chloro-5-methylsulfanylbenzoic acidMFCD000097212-CHLORO-5-(METHYLTHIO)BENZOICACIDAKOS000119459PS-38742-Chloro-5-(methylsulfanyl)benzoic acid #

名称をさらに表示

2-クロロ-5-(メチルチオ)安息香酸2-クロロ-5-(メチルスルファニル)安息香酸TOME-1LABOTEST-BB LT00452880Gene-rich cluster protein C8Trigger of mitotic entry protein 12-Chloro-5-methylsulfanylbenzoicaciCell division cycle-associated protein 32-CHLORO-5-(METHYLTHIO)BENZOIC ACID TECH 98.0%

2-Chloro-5-(methylthio)benzoic acid, techD71126AB01329656-022-Chloro-5-(methylthio)benzoic acid, technical grade, 96%2-chloro-5-methylsulfanyl-benzoic acid2-Chloro-5-(methySCHEMBL1285810DTXSID80346019

データベース識別子

CAS: 51546-12-4
PubChem CID: 608814
DTXSID: DTXSID80346019
EC Number: 629-263-5
Nikkaji: J236.727K

物性

構造計算による物性

XLogP: 2.7
極性表面積: 62.6 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: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 136 · 136-137 °C (lit.)
沸点: 342.4 · 342.4±32.0 °C(Predicted)
比重(密度): 1.42 · 1.42
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.74 · 2.74±0.25(Predicted)
外見: solid
由来生物: rabbit
InChI: 1S/C8H7ClO2S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: HJDZJDJRUVAYTR-UHFFFAOYSA-N
SMILES: CSc1ccc(Cl)c(c1)C(O)=O

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzoic acid, 2-chloro-5-(methylthio)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)