CAS 845616-02-6 2-Isopropoxy-5-methylsulfonylbenzoic acid (HCID 21100237)

基本情報

CAS: 845616-02-6
標準SMILES: CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O
InChIKey: NWXBHCBBFZOTOQ-UHFFFAOYSA-N
分子式: C11H14O5S
平均分子量: 258.29 g/mol
単同位体質量: 258.05619455

名称と識別子

優先名称: 2-Isopropoxy-5-methylsulfonylbenzoic acid
IUPAC: 5-methylsulfonyl-2-propan-2-yloxybenzoic acid
英語名: 5-methanesulfonyl-2-(propan-2-yloxy)benzoic acid
分子式: C11H14O5S
分子量: 258.29

名称と別名

845616-02-65-Methanesulfonyl-2-(propan-2-yloxy)benzoic acid2-Isopropoxy-5-methylsulfonylbenzoic acid5-methylsulfonyl-2-propan-2-yloxybenzoic acid2-ISOPROPOXY-5-(METHYLSULFONYL)BENZOIC ACIDSCHEMBL1097386NWXBHCBBFZOTOQ-UHFFFAOYSA-NDTXSID401235355VIB61602AT215302-isopropoxy-5-methanesulfonyl-benzoic acidDB-164438

名称をさらに表示

Benzoic acid, 2-(1-methylethoxy)-5-(methylsulfonyl)-

EN300-1262405-Methanesulfonyl-2-(propan-2-yloxy)benzoicacid2-(1-Methylethoxy)-5-(methylsulfonyl)benzoic acid5-(Methanesulfonyl)-2-[(propan-2-yl)oxy]benzoic acid

データベース識別子

CAS: 845616-02-6
PubChem CID: 21100237
DTXSID: DTXSID401235355
EC Number: 180-289-9

物性

構造計算による物性

XLogP: 1.2
極性表面積: 89.1 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 368

物理化学的性質

沸点: 467.7 · 467.7±45.0 °C(Predicted)
比重(密度): 1.284 · 1.284±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3 · 3+-.0.10(Predicted)

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)

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