1-ヒドロキシ-2-ナフタレンカルボン酸メチル

2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester

HCID 70358CAS 948-03-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc2ccccc2c1O
InChIKey: HMIBDRSTVGFJPB-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: 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester
IUPAC: methyl 1-hydroxynaphthalene-2-carboxylate
現地名: 1-ヒドロキシ-2-ナフタレンカルボン酸メチル
英語名: Methyl 1-hydroxy-2-naphthoate
分子式: C12H10O3
分子量: 202.21

名称と別名

Methyl 1-hydroxy-2-naphthoate948-03-82-Naphthalenecarboxylic acid, 1-hydroxy-, methyl esterEINECS 213-434-2DTXSID8061341RefChem:476595DTXCID9048938213-434-2methyl 1-hydroxynaphthalene-2-carboxylateMFCD000438231-HYDROXY-2-NAPHTHOIC ACID METHYL ESTER1-Hydroxy-2-naphthoic acid, methyl ester

名称をさらに表示

1-ヒドロキシ-2-ナフトエ酸メチル1-ヒドロキシ-2-ナフタレンカルボン酸メチルメチル=1-ヒドロキシ-2-ナフトアート1-ヒドロキシナフタレン-2-カルボン酸メチルAON METHYL ESTERRARECHEM AL BF 0359Methyl 1-hydroxy-2-naphthoate 98%1-HYDROXY-2-NAPTHOIC ACID METHYL ESTER1-hydroxy-2-naphthalenecarboxylicacimethylester1-hydroxynaphthalene-2-carboxylic acid methyl ester1-Hydroxy-2-naphthalenecarboxylic acid methyl ester

2-Naphthoic acid, 1-hydroxy-, methyl esterMethyl1-hydroxy-2-naphthoateSCHEMBL161927SCHEMBL2445411-Hydroxy-2-carbomethoxynaphthaleneAAA94803STL503159AKOS001443892

データベース識別子

CAS: 948-03-8
PubChem CID: 70358
DTXSID: DTXSID8061341
EC Number: 213-434-2
Nikkaji: J29.231A

物性

構造計算による物性

XLogP: 3.2
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

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 76 · 76-80 °C (lit.)
沸点: 330.5 · 330.5±15.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): 8.09 · 8.09±0.50(Predicted)
InChI: InChI=1S/C12H10O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h2-7,13H,1H3
InChIKey: HMIBDRSTVGFJPB-UHFFFAOYSA-N
SMILES: C1(O)=C2C(C=CC=C2)=CC=C1C(OC)=O
EPAの化学物質情報: 2 · 2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester (948-03-8)

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)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 2918290090
risk_code: 36/37/38
化審法: 新規公示化学物質（2011年3月31日以前届出）
hazard_code: Xi
safety_code: 26-36
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

General Manufacturing Information2-Naphthalenecarboxylic acid, 1-hydroxy-, methyl ester: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 1-hydroxy-2-naphthoate may be used as a starting reagent for the synthesis of axially chiral benzimidazole derivatives.It may also be employed in the synthesis of the following aza-mollugin derivatives: azamollugin2-desmethyl-azamollugin 2,2-didesmethyl-azamollugin

一般的な説明The asymmetric unit of the crystal of methyl 1-hydroxy-2-naphthoate contains two independent planar molecules that exhibit intra-molecular hydrogen bonds. Methyl 1-hydroxy-2-naphthoate can be prepared from 1-hydroxy-2-naphthoic acid, via esterification.