4-ニトロベンゼンスルホン酸水和物

4-Nitrobenzenesulfonic acid

HCID 8740CAS 138-42-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1
InChIKey: SPXOTSHWBDUUMT-UHFFFAOYSA-N
分子式: C6H5NO5S
平均分子量: 203.17 g/mol
単同位体質量: 202.98884343

名称と識別子

優先名称: 4-Nitrobenzenesulfonic acid
IUPAC: 4-nitrobenzenesulfonic acid
現地名: 4-ニトロベンゼンスルホン酸水和物
英語名: 4-Nitrobenzenesulfonic acid
分子式: C6H5NO5S
分子量: 203.17

名称と別名

4-NITROBENZENESULFONIC ACID138-42-1Benzenesulfonic acid, 4-nitro-p-Nitrobenzenesulfonic acid4-Nitrobenzenesulfonatep-Nitrophenylsulfonic acid4-Nitrobenzenesulphonic acidBenzenesulfonic acid, p-nitro-F26NQB9BJENSC-5376DTXSID3059682p-NBS

名称をさらに表示

4-ニトロベンゼンスルホン酸水和物4-ニトロベンゼンスルホン酸アニオン4-ニトロベンゼンスルホン酸p-ニトロベンゼンスルホン酸アニオン4-ニトロベンゼンスルホナートp-ニトロベンゼンスルホン酸p-ニトロベンゼンスルホナート4‐ニトロベンゼンスルホン酸4-ニトロベンゼンスルホン酸 HYDRATE4-NITROBENZENESULFONIC ACID HYDRATEZidovudine impurity Jp-Nitrobenzenesulfonicp-Nitrobenzenesulfonate4-nitro-benzenesulfonicaci

para-nitrobenzenesulfonateRefChem:525925DTXCID7034462205-329-54-Nitro-benzenesulfonic acid4-nitrobenzene-1-sulfonic acidMFCD00041886NSC 5376

データベース識別子

CAS: 138-42-1
PubChem CID: 8740
DTXSID: DTXSID3059682
UNII: F26NQB9BJE
EC Number: 205-329-5
Nikkaji: J184.411C、J343.205J

物性

構造計算による物性

XLogP: 0.8
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: 13
形式電荷: 0
複雑度: 279

実験および物理化学的性質

Physical DescriptionNearly white solid; [Acros Organics MSDS]

物理化学的性質

融点: 105 · 105-112 °C
比重(密度): 1.548 · 1.548 (estimate)
屈折率: 1.538 · 1.5380 (estimate)
貯蔵温度: -20 °C · -20°C Freezer, Under inert atmosphere
溶解性: DMSO（微量、超音波処理）、水（微量）
酸解離定数(Pka): -1.38 · -1.38±0.50(Predicted)
外見: 結晶性粉末
色: ベージュから黄橙色
水溶解度: 476 g/L · 476g/L(100.5℃)
CAS データベース: 138 · 138-42-1(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzenesulfonic acid, 4-nitro- (138-42-1)

化学的性質

化学的特性BEIGE TO YELLOW-ORANGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Acros Organics MSDS] See 2-Methyl-5-nitrobenzenesulfonic acid, 3-Nitrobenzenesulfonic acid, and Sodium 3-nitrobenzenesulfonate.

Hazard Classes and CategoriesSkin Corr. 1B (100%)；Skin Sens. 1 (33.3%)；Eye Dam. 1 (66.7%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

安全データ

tsca: TSCA listed
ridadr: UN 2305 (NITROBENZENESULPHONIC ACID)
hs_code: 29049090
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive/Irritant
safety_code: 37/39-26
hazard_class: 8
packing_group: II

化学と産業

用途と製造

General Manufacturing InformationBenzenesulfonic acid, 4-nitro-: ACTIVE

応用分野

使用4-Nitrobenzenesulfonic acid is less important than the ortho and meta isomers because sulfanilic acid and its derivatives are readily available from aniline and acetanilide.

使用4-Nitrobenzenesulfonic acid is used in the preparation of diaryl compounds as antiviral agents.