3-(アミノスルホニル)-4-クロロ-5-ニトロ安息香酸

4-Chloro-3-nitro-5-sulphamoylbenzoic acid

HCID 89893

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22892-96-2
標準SMILES: NS(=O)(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1Cl
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
分子式: C7H5ClN2O6S
平均分子量: 280.64 g/mol
単同位体質量: 279.9556848

名称と識別子

優先名称: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
IUPAC: 4-chloro-3-nitro-5-sulfamoylbenzoic acid
現地名: 3-(アミノスルホニル)-4-クロロ-5-ニトロ安息香酸
英語名: 4-Chloro-3-nitro-5-sulphamoylbenzoic acid
分子式: C7H5ClN2O6S
分子量: 280.64

名称と別名

4-Chloro-3-nitro-5-sulphamoylbenzoic acidBenzoic acid, 3-(aminosulfonyl)-4-chloro-5-nitro-3-(aminosulfonyl)-4-chloro-5-nitrobenzoic acidEINECS 245-310-99NE2W7JJM32-chloro-3-nitro-5-carboxy-benzenesulphonamideDTXSID50177433RefChem:98438DTXCID2099924245-310-922892-96-24-chloro-3-nitro-5-sulfamoylbenzoic acid

名称をさらに表示

3-(アミノスルホニル)-4-クロロ-5-ニトロ安息香酸4-クロロ-3-ニトロ-5-スルファモイル安息香酸TIMTEC-BB SBB003020LABOTEST-BB LT00847210Bumetanide Impurity 124-Chloro-3-nitro-5-sulfamoylBumetanil impurity 10Bumetanide Impurity 013-Amino admantane-1-ol4-Chloro-3-nitro-5-sulfamoylbenzoicAci

MFCD000586884-Chloro-3-nitro-5-sulfamoyl-benzoic AcidC7H5ClN2O6S4-chloro-5-nitro-3-sulfamoylbenzoic acidBumetanide Impurity 14-Chloro-3-nitro-5-sulfamoylbenzoicAcid3-nitro-4-chloro-5-sulfamoylbenzoic acid5-Aminosulfonyl-4-chloro-3-nitrobenzoic Acid

データベース識別子

CAS: 22892-96-2
PubChem CID: 89893
DTXSID: DTXSID50177433
UNII: 9NE2W7JJM3
EC Number: 245-310-9
Nikkaji: J318.355F

物性

構造計算による物性

XLogP: 0.5
極性表面積: 152 Å²
水素結合供与体数: 2
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: 427

物理化学的性質

融点: 227 · 227-231 °C
沸点: 563.5 · 563.5±60.0 °C(Predicted)
比重(密度): 1.814 · 1.814±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 2.82 · 2.82±0.10(Predicted)
色: オフホワイトからライトベージュ
InChI: InChI=1S/C7H5ClN2O6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)(H2,9,15,16)
InChIKey: ACYLUAGCBGTEJF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C(S(N)(=O)=O)=C1
CAS データベース: 22892 · 22892-96-2(CAS DataBase Reference)

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)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.