1-ヒドロキシ-2-ナフトエ酸
1-Hydroxy-2-naphthoic acid
基本情報
- CAS
86-48-6- 標準SMILES
O=C(O)c1ccc2ccccc2c1O- InChIKey
SJJCQDRGABAVBB-UHFFFAOYSA-N- 分子式
- C11H8O3
- 平均分子量
- 188.18 g/mol
- 単同位体質量
- 188.04734411
概要
1-hydroxy-2-naphthoic acid is a naphthoic acid with the carboxy group at position 2 and carrying a hydroxy substituent at the 1-position. It is a xenobiotic metabolite produced by the biodegradation of phenanthrene by microorganisms. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a member of naphthols, a naphthoic acid and a hydroxy monocarboxylic acid. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1-hydroxy-2-naphthoate.
名称と識別子
- 優先名称
- 1-Hydroxy-2-naphthoic acid
- IUPAC
- 1-hydroxynaphthalene-2-carboxylic acid
- 現地名
- 1-ヒドロキシ-2-ナフトエ酸
- 英語名
- 1-Hydroxy-2-naphthoic acid
- 分子式
- C11H8O3
- 分子量
- 188.18
名称と別名
1-Hydroxy-2-naphthoic acid86-48-61-hydroxynaphthalene-2-carboxylic acid1-Naphthol-2-carboxylic acid2-Carboxy-1-naphtholXinafoic acid2-Naphthalenecarboxylic acid, 1-hydroxy-1-HYDROXY-2-NAPHTHALENECARBOXYLIC ACIDU8LZ3R07L8DTXSID5058937NSC-3717CHEBI:36108
名称をさらに表示
1-ヒドロキシ-2-ナフトエ酸オキシ-2-ナフトエ酸1-ヒドロキシナフタレン-2-カルボン酸ナフトール-2-カルボン酸1-ヒドロキシ-2-ナフタレンカルボン酸オキシナフタレン-2-カルボン酸1ヒドロキシ2ナフトエ酸1‐ヒドロキシ‐2‐ナフトエ酸1-ナフトール-2-カルボン酸NSC 3717Xinafoic acid.RARECHEM AL BE 03591-Hydroxy-2-naphthoiLABOTEST-BB LT004527571-Hydroxy-2-phthoic acidhydroxy-2-naphthoic acid1-Hydroxy-2-naphthoicaci1-hydroxy-β-naphthoic acid
RefChem:433115DTXCID0048503201-674-02-Naphthoic acid, 1-hydroxy-CARBOXYNAPHTHOLMFCD00003960alpha-Hydroxynaphthoic acidCHEMBL229299
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 227
実験および物理化学的性質
Chemical ClassesOther Classes -> Naphthoic Acids
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physical DescriptionWhite to reddish solid; [Merck Index] Light brown powder; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- 195 · 195-200 °C (dec.) (lit.)
- 沸点
- 283.17 °C · 283.17°C (rough estimate)
- 比重(密度)
- 1.21 · 1.2100 (rough estimate)
- 屈折率
- 1.631 · 1.6310 (estimate)
- 闪点
- 150 °C · 150 °C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- アルコール: 溶けやすい
- 外見
- 粉末または結晶
- 酸解離定数(Pka)
- 3.02 · 3.02±0.30(Predicted)
- 色
- 白からわずかにピンクから黄褐色または
- 水溶解度
- 熱湯に溶ける
- Merck
- 14 · 14,4834
- BRN
- 974438 · 974438
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 7.1% (12 of 168) of reports.
Danger
H302 (61.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 168 reports by companies from 11 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-Naphthalenecarboxylic acid, 1-hydroxy-
1-Hydroxy-naphthalene-2-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (61.9%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29182910
- risk_code
- 36/37/38
- 化審法
- (4)-398
- hazard_code
- Xi
- safety_code
- 26-36-37/39-37
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]
General Manufacturing Information2-Naphthalenecarboxylic acid, 1-hydroxy-: ACTIVE
応用分野
用途有機合成原料。
使用Metabolite from phenanthrene degradation. 1-Hydroxy-2-naphthoic acid is used as an intermediate for azo and triphenylmethane dyes and, more recently, for color-film dyes.
一般的な説明1-Hydroxy-2-naphthoic acid is produced by the transformation of phenanthrene by NCIB 9816 clones.
調製方法
純化方法Successively crystallise the acid from EtOH/water, diethyl ether and acetonitrile, with filtration through a column of charcoal and Celite. [Tong & Glesmann J Am Chem Soc 79 583 1957, Beilstein 10 H 331, 10 IV 1194.]
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