1-メトキシ-2-ナフトエ酸

1-Methoxy-2-naphthoic acid

HCID 608722

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 883-21-6
標準SMILES: COc1c(C(=O)O)ccc2ccccc12
InChIKey: PMJACRPIWSINFF-UHFFFAOYSA-N
分子式: C12H10O3
平均分子量: 202.21 g/mol
単同位体質量: 202.06299418

名称と識別子

優先名称: 1-Methoxy-2-naphthoic acid
IUPAC: 1-methoxynaphthalene-2-carboxylic acid
現地名: 1-メトキシ-2-ナフトエ酸
英語名: 1-Methoxy-2-naphthoic acid
分子式: C12H10O3
分子量: 202.21

名称と別名

1-Methoxy-2-naphthoic acid883-21-6DTXSID30346009RefChem:433488DTXCID30297082891-114-71-methoxynaphthalene-2-carboxylic acid1-methoxy-2-naphthalenecarboxylic acidMFCD000941692-Naphthalenecarboxylic acid, 1-methoxy-1-Methoxy-2-naphthoic acid #1-Methoxy-2-naphthoic acid, 97%

名称をさらに表示

1-メトキシ-2-ナフトエ酸1-メトキシ-2-ナフタレンカルボン酸1-メトキシナフタレン-2-カルボン酸Xanthosine Impurity 31-Methoxy-2-naphthoic acid 97%

AKOS0090761361-methoxy-naphthalene-2-carboxylic acidLS-08565CS-0204700E781351-Methoxy-naphthoic acid1-METHOXY-2-NAPHTHOICACIDFT-0633076

データベース識別子

CAS: 883-21-6
PubChem CID: 608722
DTXSID: DTXSID30346009
EC Number: 891-114-7
Nikkaji: J1.046.217G

物性

構造計算による物性

XLogP: 2.7
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 125 · 125-129 °C (lit.)
沸点: 358.8 · 358.8±17.0 °C(Predicted)
比重(密度): 1.263 · 1.263±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 4.09 · 4.09±0.30(Predicted)
InChI: 1S/C12H10O3/c1-15-11-9-5-3-2-4-8(9)6-7-10(11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: PMJACRPIWSINFF-UHFFFAOYSA-N
SMILES: COc1c(ccc2ccccc12)C(O)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

安全データ

wgk: 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用1-Methoxy-2-naphthoic acid may be used in the synthesis of 2-(1-methoxy-2-naphthyl)-4,4-dimethyl-2-oxazoline. It may also be used in the synthesis of the following compounds:1-sec-butyl-2-naphthoic acid1-tert-butyl-2-naphthoic acid1-ethyl-2-naphthoic acid1-vinyl-2-naphthoic acid 1-phenyl-2-naphthoic acid1-(2,5-dimethylphenyl)-2-naphthoic acid2′-methoxy-[1,1′-binaphthalene]-2-carboxylic acid

一般的な説明1-Methoxy-2-naphthoic acid can be prepared from 1-methoxynaphthalene. 1-Methoxy-2-naphthoic acid can also be synthesized by reacting potassium tert-butoxide with 1-methoxynaphthalene and butyllithium in the presence of cyclohexane and tetrahydrofuran. It undergoes reduction in the presence of lithium to afford tetrahydronaphthoic acid.