２クロロ５ニトロベンゼンスルホン酸

2-Chloro-5-nitrobenzenesulfonic acid

HCID 7310CAS 96-73-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)O)c1
InChIKey: GNTARUIZNIWBCN-UHFFFAOYSA-N
分子式: C6H4ClNO5S
平均分子量: 237.62 g/mol
単同位体質量: 236.94987091

名称と識別子

優先名称: 2-Chloro-5-nitrobenzenesulfonic acid
IUPAC: 2-chloro-5-nitrobenzenesulfonic acid
現地名: ２クロロ５ニトロベンゼンスルホン酸
英語名: 2-Chloro-5-nitrobenzenesulfonic acid
分子式: C6H4ClNO5S
分子量: 237.62

名称と別名

2-Chloro-5-nitrobenzenesulfonic acid96-73-1Benzenesulfonic acid, 2-chloro-5-nitro-2-Chloro-5-nitrobenzenesulphonic acid2-chloro-5-nitro-benzenesulfonic acidNSC 5375MFCD00065336NSC-53752-chloro-5-nitrobenzene-1-sulfonic acid2-chloro-5-nitrosulfobenzene3-Sulfo-4-chloronitrobenzene2-CHLORO-5-NITROBENZENESULFONICACID

名称をさらに表示

２クロロ５ニトロベンゼンスルホン酸2-Chloro-5-nitrobenzenesulfonec acid

NSC53752-chloro-5-nitro-benzenesulfonicacip-nitrochlorobenzene-o-sulfonic acidEINECS 202-528-94-Nitrochlorobenzene-2-sulfonic acid1-Chloro-4-nitrobenzene-2-sulfonic AcidAI3-088985VP8RW8UPB

データベース識別子

CAS: 96-73-1
PubChem CID: 7310
DTXSID: DTXSID3059137
UNII: 5VP8RW8UPB
EC Number: 202-528-9
Nikkaji: J3.575K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 109 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: 1
重原子数: 14
形式電荷: 0
複雑度: 318

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 300 °C · >300°C
比重(密度): 1.651 · 1.651 (estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Refrigerator
外見: 個体
酸解離定数(Pka): -1.73 · -1.73±0.33(Predicted)
CAS データベース: 96 · 96-73-1(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzenesulfonic acid, 2-chloro-5-nitro- (96-73-1)

化学的性質

化学的特性Tan Solid

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, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards Summary · 1 件

Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; May cause skin sensitization; [Sigma-Aldrich MSDS] Search for (96-73-1[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization OR sensitisation): no results; [PubMed] See 4-Nitrobenzenesulfonic acid.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonic acid, 2-chloro-5-nitro-: ACTIVE

応用分野 · 1 件

使用Amination of 2-Chloro-5-nitrobenzenesulfonic Acid gives 4-nitroaniline- 2-sulfonic acid [96-75-3], which is used as a diazo component or reduced to the important colorant intermediate 2,5-diaminobenzenesulfonic acid [88-45-9]. Chlorination of 2-Chloro-5-nitrobenzenesulfonic Acid in aqueous solution is a more facile route to 2,6- dichloro-4-nitroaniline than chlorination of 4-nitroaniline.

調製方法

4-Chloronitrobenzene is sulfonated with 65 % oleum at 115 ℃; special precaution must be taken to control temperature. Work-up is by quenching and isolation of the sodium salt after it has been salted out.