3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid

HCID 21544516

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基本情報

CAS: 53985-43-6
標準SMILES: CS(=O)(=O)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIKey: NXGFECHNVOBBHS-UHFFFAOYSA-N
分子式: C9H7F3O4S
平均分子量: 268.21 g/mol

名称と識別子

優先名称: 3-Methanesulfonyl-5-(trifluoromethyl)benzoic acid
IUPAC: 3-methylsulfonyl-5-(trifluoromethyl)benzoic acid
英語名: 3-methanesulfonyl-5-(trifluoromethyl)benzoic acid
分子式: C9H7F3O4S
分子量: 268.21

名称と別名

53985-43-63-methanesulfonyl-5-(trifluoromethyl)benzoic acidRefChem:502977862-524-33-(methylsulfonyl)-5-(trifluoromethyl)benzoic acid3-methanesulfonyl-5-trifluoromethylbenzoic acid3-Methanesulfonyl-5-trifluoromethylbenzoic ac idSCHEMBL12097304SCHEMBL30738524MFCD27925102AKOS040766267DB-218102

名称をさらに表示

Benzoic acid, 3-(methylsulfonyl)-5-(trifluoromethyl)-

3-methanesulfonyl-5-trifiuoromethyl-benzoic acid3-methanesulfonyl-5-trifluoromethyl-benzoic acid3-methylsulfonyl-5-(trifluoromethyl)benzoic acidEN300-142651783-(methylsulfonyl)-5-(trifluoromethyl)-benzoic acidF3409-1297Z1916856342

データベース識別子

CAS: 53985-43-6
PubChem CID: 21544516
EC Number: 862-524-3

物性

構造計算による物性

XLogP: 1.6
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: 7
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 395

物理化学的性質

沸点: 436.6 · 436.6±45.0 °C(Predicted)
比重(密度): 1.513 · 1.513±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.17 · 3.17±0.10(Predicted)

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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.