3-ニトロベンゼンスルホン酸水和物

3-Nitrobenzenesulfonic acid

HCID 7387CAS 98-47-5

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

3-NITROBENZENESULFONIC ACID98-47-5DTXSID3048079RefChem:95021DTXCID8028050202-671-7m-Nitrobenzenesulfonic acidBenzenesulfonic acid, 3-nitro-3-Nitrobenzenesulphonic acidm-Nitrobenzensulfonic acidKyselina 3-nitrobenzensulfonovaBenzenesulfonic acid, m-nitro-
名称をさらに表示
3-ニトロベンゼンスルホン酸水和物3-ニトロベンゼンスルホン酸m-ニトロベンゼンスルホン酸ニトロベンゼン-3-スルホン酸NSC 1662843-nitrophenylsulfonicacidm-nitro-benzenesulfonicacim-Nitrophenylsulfonic acid3-nitro-benzenesulfonicaci3-nitrobenzenesulphonicacidMETA-NITROBENZENESULPHONICACID
3-nitrobenzene-1-sulfonic acidKyselina nitrobenzen-m-sulfonovaMFCD000643833-Nitrophenylsulfonic acidCCRIS 3131EINECS 202-671-7m-nitrobenzene sulfonic acidBRN 0647983

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

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrobenzesulfonic Acids
Physical DescriptionCrystalline powder; [TCI America MSDS]
Ionization Efficiency · 6 件

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)

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 · 4 件

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

Hazards SummaryA mild skin and severe eye irritant; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [TCI America MSDS] See Trinitrobenzenesulfonic acid. See Sodium 3-nitrobenzenesulfonate.
Hazard Classes and CategoriesSkin Corr. 1B (66.7%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

tsca
TSCA listed
rtecs
DB7190000
ridadr
2305
hs_code
2904990090
risk_code
34
化審法
(3)-2005

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonic acid, 3-nitro-: ACTIVE
応用分野 · 2 件

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 · 1 件

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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関連反応

27 件

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