基本情報
- CAS
93-01-6- 標準SMILES
O=S(=O)(O)c1ccc2cc(O)ccc2c1- InChIKey
VVPHSMHEYVOVLH-UHFFFAOYSA-N- 分子式
- C10H8O4S
- 平均分子量
- 224.23 g/mol
- 単同位体質量
- 224.01432991
概要
RN given refers to parent cpd; structure in Merck Index, 9th ed, #6219
名称と識別子
- 優先名称
- 2-Naphthol-6-sulfonic acid
- IUPAC
- 6-hydroxynaphthalene-2-sulfonic acid
- 現地名
- 2-ヒドロキシ-6-ナフタレンスルホン酸
- 英語名
- 6-Hydroxynaphthalene-2-sulphonic acid
- 分子式
- C10H8O4S
- 分子量
- 224.23
名称と別名
93-01-62-Naphthol-6-sulfonic acid2-Naphthalenesulfonic acid, 6-hydroxy-Schaeffer's acid2-Hydroxy-6-naphthalenesulfonic acid6-HYDROXY-2-NAPHTHALENESULFONIC ACIDbeta-Naphthol-6-sulfonic acidSchaeffer's beta-naphtholsulfonic acidO937I7N48VNSC-5871RefChem:477109202-209-4
名称をさらに表示
6-ヒドロキシナフタレン-2-スルホン酸6-ヒドロキシ-2-ナフタレンスルホン酸2-ナフトール-6-スルホン酸2-ヒドロキシナフタレン-6-スルホン酸2-ヒドロキシ-6-ナフタレンスルホン酸Baum's acidSchafferacidScheffers acidSCHAEFFER ACIDSCHAFFER'S SALTSchaffer`s acidSCHAEFFER'S SALT
6-hydroxynaphthalene-2-sulfonic acid6-Hydroxynaphthalene-2-sulphonic acid2-Naphtol-6-sulfosaure2-Napthol-6-sulfonic acid.beta.-Naphthol-6-sulfonic acidSchaeffer's .beta.-acidSchaeffer's .beta.-naphtholsulfonic acidSCHAFFER'S ACID
データベース識別子
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 83 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
- 15
- 形式電荷
- 0
- 複雑度
- 319
実験および物理化学的性質
Melting Point125 °C
Collision Cross Section148.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7029166]
物理化学的性質
- 融点
- 300 °C · >300 °C(lit.)
- 沸点
- 335.63 °C · 335.63°C (rough estimate)
- 比重(密度)
- 1.4643 · 1.4643 (rough estimate)
- 屈折率
- 1.54 · 1.5400 (estimate)
- 酸解離定数(Pka)
- 0.41 · 0.41±0.40(Predicted)
- CAS データベース
- 93 · 93-01-6(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Naphthalenesulfonic acid, 6-hydroxy-(93-01-6)
- EPAの化学物質情報
- 2 · 2-Naphthalenesulfonic acid, 6-hydroxy- (93-01-6)
化学的性質
化学的特性2-Hydroxynaphthalene- 6 -sulfonic acid [93-01-6]. (6-hydroxynaphthalene-2-sulfonic acid), Schaeffer acid, C10H8O4S, Mr 224.23, is readily soluble in water, from which it can be recrystallized as the monohydrate (mp 129℃). The sodium salt is sparingly soluble in cold water (1.7 %) but forms a 30 % solution at 80℃. Coupling with diazo compounds results in substitution in the 1-position as does treatment with bromine, nitrous acid, or oleum. Fusion with potassium hydroxide gives 2,6-dihydroxynaphthalene, amination gives 2- aminonaphthalene-6-sulfonic acid, and sulfonation (20 % oleum, 25℃) results in 2-hydroxynaphthalene-1,6-disulfonic acid.
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 1.3% (2 of 150) of reports.
Danger
H314 (26%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P332+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 150 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2-Naphthalenesulfonic acid, 6-hydroxy-
REACH registered substance: 6-hydroxynaphthalene-2-sulphonic acid (EC: 202-209-4)
2-Naphthalenesulfonic acid, 6-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Corr. 1B (26%)
安全と保護具
Protective Action Criteria (PAC)
0.54 [mg/m3]
6.0 [mg/m3]
36 [mg/m3]
安全データ
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
用途と製造
General Manufacturing Information2-Naphthalenesulfonic acid, 6-hydroxy-: ACTIVE
上流・下流製品情報
下流製品
関連反応
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化合物ノート
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