2-メトキシ-1-ナフトエ酸

2-Methoxy-1-naphthoic acid

HCID 70356CAS 947-62-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc2ccccc2c1C(=O)O
InChIKey: OSTYZAHQVPMQHI-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-Methoxy-1-naphthoic acid
IUPAC: 2-methoxynaphthalene-1-carboxylic acid
現地名: 2-メトキシ-1-ナフトエ酸
英語名: 2-Methoxy-1-naphthoic acid
分子式: C12H10O3
分子量: 202.21

名称と別名

2-Methoxy-1-naphthoic acid947-62-6EINECS 213-429-52-methoxy-1-naphthalenecarboxylic acidDTXSID40241571RefChem:474143DTXCID70164062213-429-52-methoxynaphthalene-1-carboxylic acidMFCD000215322-Methoxy-1-naphthoic acid, 98%2-Methoxynaphthoic acid

名称をさらに表示

2-メトキシ-1-ナフトエ酸2-メトキシ-1-ナフタレンカルボン酸2-メトキシナフタレン-1-カルボン酸RMA-335AKOS 243-07RARECHEM AL BO 10952-Methoxy-1-naphthoicAcid>2-Methoxy-1-naphthoic acid, 98%,

1-Naphthoic acid, 2-methoxy-Methoxynaphthoesaure1-Naphthalenecarboxylic acid, 2-methoxy-2-Methoxy napthoic acid2-methoxy-1-naphtoic acidSCHEMBL9798422-Methoxy-1-naphthoic acid #2-METHOXY-1-NAPHTHOICACID

データベース識別子

CAS: 947-62-6
PubChem CID: 70356
DTXSID: DTXSID40241571
EC Number: 213-429-5
Nikkaji: J298.552G

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: 177 · 177-180 °C (lit.)
沸点: 390.2 · 390.2±15.0 °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
外見: 個体
酸解離定数(Pka): 3.11 · 3.11±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: 1S/C12H10O3/c1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: OSTYZAHQVPMQHI-UHFFFAOYSA-N
SMILES: COc1ccc2ccccc2c1C(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)

Aggregated GHS information provided per 40 reports by companies from 3 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
hs_code: 2918.29.7500
risk_code: 36/37/38
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

応用分野 · 3 件

用途有機合成原料。

使用2-Methoxy-1-naphthoic acid may be used in the synthesis of chiral (methoxynaphthyl)oxazoline.

一般的な説明2-Methoxy-1-naphthoic acid is the 3-methoxy derivative of 1-napthoic acid. It can be prepared from a Grignard reagent derived from 1-bromo-2-methoxynaphthalene. 2-Methoxy-1-naphthoic acid undergoes Birch reduction to afford 2-methoxy-1,4,5,8-tetrahydro-1-naphthoic acid.