3-(N,N-ジエチルスルファモイル)安息香酸

3-(Diethylsulfamoyl)benzoic acid

HCID 794595CAS 1576-46-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: BIXIGFOEUQAXDL-UHFFFAOYSA-N
分子式: C11H15NO4S
平均分子量: 257.31 g/mol
単同位体質量: 257.07217913

名称と識別子

優先名称: 3-(Diethylsulfamoyl)benzoic acid
IUPAC: 3-(diethylsulfamoyl)benzoic acid
現地名: 3-(N,N-ジエチルスルファモイル)安息香酸
英語名: 3-(diethylsulfamoyl)benzoate
分子式: C11H15NO4S
分子量: 257.31

名称と別名

1576-46-13-(diethylsulfamoyl)benzoic acid3-[(diethylamino)sulfonyl]benzoic acidDTXSID203552413-((Diethylamino)sulfonyl)benzoic acidRefChem:494837DTXCID90306301963-311-93-(N,N-Diethylsulfamoyl)benzoic acid3-Diethylsulfamoylbenzoic acidMFCD00760900ChemDiv3_000504

名称をさらに表示

3-(N,N-ジエチルスルファモイル)安息香酸3-(diethylsulfamoyl)benzoate

Benzoic acid, 3-[(diethylamino)sulfonyl]-Oprea1_120019SCHEMBL1421294BIXIGFOEUQAXDL-UHFFFAOYSA-NHMS1474G203-(N,N-Diethylsulfamoyl)benzoicacidAKOS000114631NCGC00174151-01

データベース識別子

CAS: 1576-46-1
PubChem CID: 794595
DTXSID: DTXSID20355241
EC Number: 963-311-9

物性

構造計算による物性

XLogP: 1.3
極性表面積: 83.1 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: 5
重原子数: 17
形式電荷: 0
複雑度: 356

物理化学的性質

融点: 153 · 153-154 °C(Solv: water (7732-18-5))
沸点: 433.5 · 433.5±47.0 °C(Predicted)
比重(密度): 1.283 · 1.283±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.75 · 3.75±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.