3-メトキシ-2-ナフトエ酸

3-Methoxy-2-naphthoic acid

HCID 70161CAS 883-62-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc2ccccc2cc1C(=O)O
InChIKey: RTBQQRFTCVDODF-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: 3-Methoxy-2-naphthoic acid
IUPAC: 3-methoxynaphthalene-2-carboxylic acid
現地名: 3-メトキシ-2-ナフトエ酸
英語名: 3-Methoxy-2-naphthoic acid
分子式: C12H10O3
分子量: 202.21

名称と別名

3-Methoxy-2-naphthoic acid2-Naphthalenecarboxylic acid, 3-methoxy-2-Methoxy-3-naphthoic acidEINECS 212-932-7NSC 36216NSC-362163-methoxy-2-naphthalenecarboxylic acidPK966S8655DTXSID9061259UNII-PK966S8655RefChem:94570DTXCID0048634

名称をさらに表示

3-メトキシ-2-ナフトエ酸3-メトキシ-2-ナフタレンカルボン酸3-Methoxy-2-naphthoicAcid>2-Naphthoic acid, 3-methoxy-3-Methoxy-2-naphthoic acid 98%3-methoxy-2-naphthalenecarboxylicaci3-Methoxy-naphthalen-2-carboxylic acid

RTBQQRFTCVDODF-UHFFFAOYSA-N883-62-53-methoxynaphthalene-2-carboxylic acid2-Naphthoic acid, 3-methoxy-MFCD00094168NSC362163-Methoxy-naphthalene-2-carboxylic acidOprea1_566268

データベース識別子

CAS: 883-62-5
PubChem CID: 70161
DTXSID: DTXSID9061259
ChEMBL: CHEMBL1565790
UNII: PK966S8655
EC Number: 212-932-7
Nikkaji: J195.179C

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

実験および物理化学的性質

SpringerMaterials PropertiesAngular frequency

物理化学的性質

融点: 133 · 133-136 °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: Store at room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.09 · 4.09±0.30(Predicted)
色: Light orange to Yellow to Green
InChI: 1S/C12H10O3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h2-7H,1H3,(H,13,14)
InChIKey: RTBQQRFTCVDODF-UHFFFAOYSA-N
SMILES: COc1cc2ccccc2cc1C(O)=O
EPAの化学物質情報: 2 · 2-Naphthalenecarboxylic acid, 3-methoxy- (883-62-5)

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 2 reports by companies from 2 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: 2918.99.4700
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, 3-methoxy-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Methoxy-2-naphthoic acid may be used in the synthesis of N-[p-N,N-dimethylanilino)-3-methoxy-2-naphtho]hydroxamic acid (DAMNHA).

一般的な説明3-Methoxy-2-naphthoic acid is a naphthoic acid derivative. 3-Methoxy-2-naphthoic acid can be prepared from 3-hydroxy-2-naphthoic acid, via methylation. It undergoes reduction under the following reaction conditions:in the presence of Li and NH4Cl to afford 1,2,3,4-tetrahydro-2-naphthoic acidby using Li, NH4Cl and anhydrous FeCl3 to afford 3-methoxy-1, 2-dihydro-2-naphthoic acidin anhydrous ether, liquid ammonia, lithium wire and anhydrous ethanol to afford 1,2,3,4-tetrahydro-2-naphthoic acid