4-(トリフルオロメチル)ベンゼンスルホンアミド

4-(Trifluoromethyl)benzenesulfonamide

HCID 70018CAS 830-43-3

部分構造検索類似構造を探す

基本情報

標準SMILES: NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
分子式: C7H6F3NO2S
平均分子量: 225.19 g/mol
単同位体質量: 225.00713409

名称と識別子

優先名称: 4-(Trifluoromethyl)benzenesulfonamide
IUPAC: 4-(trifluoromethyl)benzenesulfonamide
現地名: 4-(トリフルオロメチル)ベンゼンスルホンアミド
英語名: 4-(Trifluoromethyl)benzenesulfonamide
分子式: C7H6F3NO2S
分子量: 225.19

名称と別名

4-(Trifluoromethyl)benzenesulfonamideRefChem:517131830-43-34-(trifluoromethyl)benzene-1-sulfonamide4-trifluoromethylbenzenesulfonamideBenzenesulfonamide, p-(trifluoromethyl)-Benzenesulfonamide, 4-(trifluoromethyl)-4-Trifluoromethylbenzenesulphonamidep-(Trifluoromethyl)benzenesulfonamideMFCD00159251EINECS 212-596-1p-trifluoromethylbenzenesulfonamide

名称をさらに表示

4-(トリフルオロメチル)ベンゼンスルホンアミドα,α,α-トリフルオロトルエン-4-スルホンアミド4-(トリフルオロメチル)ベンゼン-1-スルホンアミド4-(TRIIFLAB-BB F1084-00624-(TRIFLUOROMETHYL)SULPHONAMIDE4-TrifluoromethylbenzenesulphomideΑ,Α,Α-Trifluorotoluene-4-Sulfonamide4-(TrifluoroMethyl)benzenesulfonaideΑ,Α,Α-Trifluorotoluene-4-Sulfonamidep-(trifluoromethyl)-benzenesulfonamid4-(TRIFLUOROMETHYL)BENZENESULPHONAMIDE

DTXSID502321174-(trifluoromethyl)-benzenesulfonamideAKOS000141373SB804094-(Trifluoromethyl)benzenesulfonamide #EN300-27002alpha,alpha,alpha-trifluoro-p-toluenesulfonamidealpha,alpha,alpha-Trifluorotoluene-4-sulfonamide

データベース識別子

CAS: 830-43-3
PubChem CID: 70018
DTXSID: DTXSID50232117
ChEMBL: CHEMBL4094700
EC Number: 212-596-1
Nikkaji: J49.117I

物性

構造計算による物性

XLogP: 1.3
極性表面積: 68.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 285

物理化学的性質

融点: 175 · 175-180 °C(lit.)
沸点: 304.8 · 304.8±52.0 °C(Predicted)
比重(密度): 1.482 · 1.482±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 9.68 · 9.68±0.10(Predicted)
色: White to Almost white
BRN: 2695323 · 2695323
InChI: InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)
InChIKey: TVHXQQJDMHKGGK-UHFFFAOYSA-N
SMILES: C1(S(N)(=O)=O)=CC=C(C(F)(F)F)C=C1
CAS データベース: 830 · 830-43-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.