2-ニトロ-4-(トリフルオロメチル)ベンゼンスルホニルクロリド

2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride

HCID 2775780

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 837-95-6
標準SMILES: O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl
InChIKey: KXEMVGQZZLRLBE-UHFFFAOYSA-N
分子式: C7H3ClF3NO4S
平均分子量: 289.62 g/mol
単同位体質量: 288.94234092

名称と識別子

優先名称: 2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chloride
IUPAC: 2-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
現地名: 2-ニトロ-4-(トリフルオロメチル)ベンゼンスルホニルクロリド
英語名: 2-Nitro-4-(trifluoromethyl)benzenesulfonyl chloride
分子式: C7H3ClF3NO4S
分子量: 289.62

名称と別名

2-Nitro-4-(trifluoromethyl)benzene-1-sulfonyl chlorideRefChem:477153625-901-1837-95-62-Nitro-4-(trifluoromethyl)benzenesulfonyl chlorideMFCD000134562-nitro-4-(trifluoromethyl)benzenesulfonylchloride2-nitro-4-(trifluoromethyl)benzenesulphonyl chloride2-nitro-4-trifluoromethylbenzenesulfonyl chlorideSCHEMBL2004631DTXSID90379691CK2491

名称をさらに表示

2-ニトロ-4-(トリフルオロメチル)ベンゼンスルホニルクロリド2-nitro-4-(trifluoromethyl)benzene-sulfonylchlorBenzenesulfonyl chloride, 2-nitro-4-(trifluoromethyl)-2-Nitro-4-(trifluoromethyl)benzenesulphonylchloride98%2-Nitro-4-(trifluoromethyl)benzenesulphonyl chloride 98%4-(Chlorosulphonyl)-3-nitrobenzotrifluoride, 2-(Chlorosulphonyl)-5-(trifluoromethyl)nitrobenzene

AKOS000145354PS-108142-Nitro-4-(trifluoromethyl)benzenesulfonyl4-(Chlorosulfonyl)-3-nitrobenzotrifluorideDB-056743CS-01571262-nitro-4-trifluromethylbenzenesulfonylchlorideEN300-216842

データベース識別子

CAS: 837-95-6
PubChem CID: 2775780
DTXSID: DTXSID90379691
EC Number: 625-901-1
Nikkaji: J3.704.052E

物性

構造計算による物性

XLogP: 3.3
極性表面積: 88.3 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 399

物理化学的性質

融点: 42 · 42-44 °C (lit.)
沸点: 325.1 · 325.1±42.0 °C(Predicted)
比重(密度): 1.689 · 1.689±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder
色: Off-white
BRN: 2663805 · 2663805
InChI: 1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(7(9,10)11)3-5(6)12(13)14/h1-3H
InChIKey: KXEMVGQZZLRLBE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(ccc1S(Cl)(=O)=O)C(F)(F)F
CAS データベース: 837 · 837-95-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.