2-アミノベンゼンスルホン酸
2-Aminobenzenesulfonic acid
基本情報
- CAS
88-21-1- 標準SMILES
Nc1ccccc1S(=O)(=O)O- InChIKey
ZMCHBSMFKQYNKA-UHFFFAOYSA-N- 分子式
- C6H7NO3S
- 平均分子量
- 173.19 g/mol
- 単同位体質量
- 173.01466426
概要
2-aminobenzene sulfonic acid is a light brown powder. (NTP, 1992)
名称と識別子
- 優先名称
- 2-Aminobenzenesulfonic acid
- IUPAC
- 2-aminobenzenesulfonic acid
- 現地名
- 2-アミノベンゼンスルホン酸
- 英語名
- Aniline-2-sulfonic acid
- 分子式
- C6H7NO3S
- 分子量
- 173.19
名称と別名
2-Aminobenzenesulfonic acid88-21-1Orthanilic acido-Aminobenzenesulfonic acido-Sulfanilic acidAniline-o-sulfonic acid2-Sulfanilic acidAniline-o-sulphonic acid1-Aminobenzene-2-sulfonic acido-Aminophenylsulfonic acidBenzenesulfonic acid, o-amino-DTXSID1024463
名称をさらに表示
2-アミノベンゼンスルホン酸O-アミノベンゼンスルホン酸オルタニル酸2-スルホアニリンo-アニリンスルホン酸アニリンスルホン酸O‐アミノベンゼンスルホン酸アニリン-2-スルホン酸オルタニル酸, 97%ｏ-スルホアニリンアニリン-ｏ-スルホン酸SULPHANILIC ACID2-aminobenzenesulfonateo-SulfanilicSulfoaniline2-SULFOANILINEAniline-2-sulfOrthoanilicacid2-sulfanilicacid
ZB9JSA4BH0NSC-147CHEBI:1015DTXCID2044632-Aminobenzene sulfonic acidortho-sulfanilic acidRefChem:856931201-810-9
データベース識別子
- CAS
88-21-1- PubChem CID
- 6926
- DTXSID
DTXSID1024463- ChEMBL
CHEMBL1372690- ChEBI
CHEBI:1015- UNII
- ZB9JSA4BH0
- EC Number
- 201-810-9
- Nikkaji
- J4.290K
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 88.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 218
実験および物理化学的性質
Chemical ClassesNitrogen Compounds -> Aminobenzenesulfonic Acids
Solubility10 to 50 mg/mL at 72 °F (NTP, 1992)
Melting Point617 °F (decomposes) (NTP, 1992)
Physical Description
2-aminobenzene sulfonic acid is a light brown powder. (NTP, 1992)
Solid; [Merck Index] Light brown solid; [CAMEO]
Collision Cross Section
153.23 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
130.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
131.9 Ų [M-H]-
物理化学的性質
- 融点
- 300 °C · 300 °C
- 沸点
- 363.26 ℃[at · 363.26℃[at 101 325 Pa]
- 比重(密度)
- 1.342 · 1.342 (estimate)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 屈折率
- 1.55 · 1.5500 (estimate)
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- 3.565 g/L · 3.565g/L in organic solvents at 20 ℃
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 2.48 · 2.48(at 25℃)
- 色
- 白からベージュ
- 水溶解度
- 難溶性
- Merck
- 14 · 14,6882
- BRN
- 1309204 · 1309204
- InChI
- 1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
- InChIKey
- ZMCHBSMFKQYNKA-UHFFFAOYSA-N
- SMILES
- Nc1ccccc1S(O)(=O)=O
- LogP
- 0 at · 0 at 23℃
- CAS データベース
- 88 · 88-21-1(CAS DataBase Reference)
- NISTの化学物質情報
- Aniline-o-sulfonic acid(88-21-1)
- EPAの化学物質情報
- o-Aminobenzenesulfonic acid (88-21-1)
化学的性質
化学的特性LIGHT BROWN FINE CRYSTALLINE POWDER
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (2 of 84) of reports.
Danger
H314 (78.6%): 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, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 84 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationREACH registered substance: 2-aminobenzenesulphonic acid (EC: 201-810-9)
DOT LabelCorrosive
Fire HazardsFlash point data for this chemical are not available, however it is probably combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin and mucous membranes.
Hazards Summary
May cause skin and mucous membrane irritation; [NTP] Causes burns; May cause skin sensitization; [ECHA REACH Registrations] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Aniline hemisulfate
Reactive GroupAcids, Weak
Reactivity Profile2-AMINOBENZENE SULFONIC ACID is an amino acid. Reacts weakly with both acids and bases.
Air and Water ReactionsSoluble in water.
Hazard Classes and CategoriesSkin Corr. 1B (78.6%)
安全と保護具
Fire FightingFires involving this compound can be extinguished using a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, you should dampen the solid spill material with water, then transfer the dampened material to a suitable container. Use absorbent paper dampened with water to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Wash all contaminated surfaces with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 153 [Substances - Toxic and/or Corrosive (Combustible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DB4727700
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29214200
- risk_code
- 34
- 化審法
- (3)-1971
- hazard_code
- C
- safety_code
- 26-36/37/39-45-28A
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Skin Corr. 1B
- ストレージクラス
- 8A - Combustible corrosive hazardous materials
化学と産業
用途と製造
UsesUsed in organic synthesis and to make dyes and pharmaceuticals; [NTP] Used to make dyes and fine chemicals; [ECHA REACH Registrations]
General Manufacturing InformationBenzenesulfonic acid, 2-amino-: ACTIVE
応用分野
解説o-アミノベンゼンスルホン酸：オルタニル酸ともいう．o-ニトロベンゼンスルホニルクロリドを還元すると得られる．板状晶(1/2水和物)．分解点約326 ℃．冷水に難溶．解離定数K 3.3×10－3(25 ℃)．
用途有機合成原料(酸性アゾ染料)、アミノ酸TLC発色剤。
一般的な説明Light brown powder.
調製方法
純化方法Crystallise orthanilic acis from aqueous solution, containing 20mL of conc HCl per L, then crystallise it from distilled water, and dry it in a vacuum desiccator over Sicapent (m 315o). When an aqueous solution is chilled below 13.5o, the hydrated form of the acid is obtained. It is used for the determination of nitrite and nitrate. The S-benzylisothiuronium salt has m 137o (from H2O). [Wertheim Org Synth Coll Vol II 471 1943, Beilstein 14 H 681, 14 I 714, 14 II 429, 14 III 1896, 14 IV 2638.]
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: An aminobenzenesulfonic acid carrying an amino group at position 2.
関連反応
23 件
化合物ノート
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