CAS 54001-13-7 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid (HCID 2763625)

基本情報

CAS: 54001-13-7
標準SMILES: Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: AJUWPIKGVOGPRL-UHFFFAOYSA-N
分子式: C12H11NO2S
平均分子量: 233.29 g/mol

名称と識別子

優先名称: 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
IUPAC: 4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
現地名: 4-メチル-2-(4-メチルフェニル)-1,3-チアゾール-5-カルボン酸
英語名: 4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
分子式: C12H11NO2S
分子量: 233.29

名称と別名

4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acidRefChem:525063823-893-654001-13-74-Methyl-2-(p-tolyl)thiazole-5-carboxylic acidMFCD019359994-Methyl-2-(4-methylphenyl)thiazole-5-carboxylic acid5-Thiazolecarboxylic acid, 4-methyl-2-(4-methylphenyl)-4-methyl-2-p-tolylthiazole-5-carboxylic acidMLS000735996SCHEMBL892234CHEMBL1519864

名称をさらに表示

4-メチル-2-(4-メチルフェニル)-1,3-チアゾール-5-カルボン酸OTAVA-BB BB70203312524-Methyl-2-(4-methylphenyl)thiazole-5-carboxylicacid4-methyl-2-(4-methylphenyl)-5-thiazolecarboxylic acid

AJUWPIKGVOGPRL-UHFFFAOYSA-NHMS2655I13ALBB-015468SBB016492AKOS0002736882G-391SSMR000338546ST074469

データベース識別子

CAS: 54001-13-7
PubChem CID: 2763625
ChEMBL: CHEMBL1519864
EC Number: 823-893-6

物性

構造計算による物性

XLogP: 3.2
極性表面積: 78.4 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: 16
形式電荷: 0
複雑度: 264

物理化学的性質

融点: 262 · 262-263,5°C
外見: solid
InChI: 1S/C12H11NO2S/c1-7-3-5-9(6-4-7)11-13-8(2)10(16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey: AJUWPIKGVOGPRL-UHFFFAOYSA-N
SMILES: [s]1c(nc(c1C(=O)O)C)c2ccc(cc2)C

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects