基本情報
- 標準SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1- InChIKey
ONMOULMPIIOVTQ-UHFFFAOYSA-N- 分子式
- C6H5NO5S
- 平均分子量
- 203.17 g/mol
- 単同位体質量
- 202.98884326
概要
RN for 3-nitrobenzenesulfonic acid
名称と識別子
- 優先名称
- 3-Nitrobenzenesulfonic acid
- IUPAC
- 3-nitrobenzenesulfonic acid
- 現地名
- 3-ニトロベンゼンスルホン酸水和物
- 英語名
- 3-Nitrobenzenesulfonic acid
- 分子式
- C6H5NO5S
- 分子量
- 203.17
名称と別名
名称をさらに表示
データベース識別子
- CAS
98-47-5- PubChem CID
- 7387
- DTXSID
DTXSID3048079- ChEMBL
CHEMBL3306825- EC Number
- 202-671-7
- Nikkaji
- J54.506F、J877.310F
物性
構造計算による物性
- XLogP
- 0
- 極性表面積
- 109 Ų
- 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
- 13
- 形式電荷
- 0
- 複雑度
- 287
実験および物理化学的性質
Ionization Efficiency
Negative
0.8
10.5
Agilent 6495
Electrospray ionization
ammonia (10nM)
物理化学的性質
- 融点
- 103 · 103-104℃
- 比重(密度)
- 1.637 · 1.637
- 屈折率
- 1.538 · 1.5380 (estimate)
- 水溶解度
- Completely soluble in water
- 外見
- 個体
- 酸解離定数(Pka)
- -1.21 · -1.21±0.18(Predicted)
- 色
- White to Light yellow
- CAS データベース
- 98 · 98-47-5(CAS DataBase Reference)
- EPAの化学物質情報
- 3 · Benzenesulfonic acid, 3-nitro- (98-47-5)
化学的性質
化学的特性Crystals. Soluble in water and alcohol.
安全と法規制
GHS分類
GHS Classification
Danger
H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
毒性情報
安全データ
- tsca
- TSCA listed
- rtecs
- DB7190000
- ridadr
- 2305
- hs_code
- 2904990090
- risk_code
- 34
- 化審法
- (3)-2005
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- II
化学と産業
用途と製造
応用分野
使用Organic synthesis. The sodium salt is a protective antireduction agent.
使用3-Nitrobenzenesulfonic acid is used primarily as a mild oxidizing agent or as a precursor for colorant intermediates. In the former case it is used in processing certain anthraquinone intermediates (e.g., amination of anthraquinone-1-sulfonic acid to give 1- aminoanthraquinone) or as a dye-printing auxiliary to obtain resist effects with, for example, vat dyes. Reduction of 3-nitrobenzenesulfonic acid (usually as a liquor) to the important metanilic acid is achieved with iron or by catalytic hydrogenation. The alternative reduction with zinc and alkali or with sodium amalgam yields hydrazobenzene-3,3'-disulfonic acid, which rearranges to benzidine-2,2' - disulfonic acid [117-61-3] on treatment with acid.
調製方法
3-Nitrobenzenesulfonic acid is produced by dissolving nitrobenzene in 98 % sulfuric acid and heating to 80 ℃. Then 65 % oleum is added at this temperature, and the reaction is completed by heating for 9 h at 105 ℃ (higher temperatures are unsafe). After quenching the sulfonation mass in water, neutralizing with lime, and filtering off gypsum, the calcium salt of the product is converted to the sodium salt with sodium carbonate. After calcium carbonate has been removed by filtration, the sodium salt solution can be used directly or evaporated.
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