5-メトキシサリチル酸メチル

Methyl 2-hydroxy-5-methoxybenzoate

HCID 4072341

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2905-82-0
標準SMILES: COC(=O)c1cc(OC)ccc1O
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: Methyl 2-hydroxy-5-methoxybenzoate
IUPAC: methyl 2-hydroxy-5-methoxybenzoate
現地名: 5-メトキシサリチル酸メチル
英語名: METHYL 5-METHOXYSALICYLATE
分子式: C9H10O4
分子量: 182.17

名称と別名

Methyl 2-hydroxy-5-methoxybenzoate2905-82-0DTXSID00399022RefChem:814466DTXCID60349881628-236-5Methyl 5-methoxysalicylateBenzoic acid, 2-hydroxy-5-methoxy-, methyl esterMFCD000171855-Methoxysalicylic Acid Methyl Ester2-Hydroxy-5-methoxybenzoic Acid Methyl Ester2-hydroxy-5-methoxy-benzoic acid methyl ester

名称をさらに表示

5-メトキシサリチル酸メチル2-ヒドロキシ-5-メトキシ安息香酸メチルメチル 2-ヒドロキシ-5-メトキシベンゾアートRARECHEM AL BF 0042Methyl5-Methoxysalicylate>Methyl 5-Methoxy Salicylicate5-Methoxysalicylic Acid Methyl Ester Methyl 2-Hydroxy-5-methoxybenzoate 2-Hydroxy-5-methoxybenzoic Acid Methyl Ester

SCHEMBL643758CHEMBL2252247SCHEMBL29709382Methyl 5-methoxysalicylate, 98%ALBB-030153methyl 2-hydroxy-5-methoxy-benzoateAKOS008909270CS-W002115

データベース識別子

CAS: 2905-82-0
PubChem CID: 4072341
DTXSID: DTXSID00399022
ChEMBL: CHEMBL2252247
EC Number: 628-236-5
Nikkaji: J794.349K

物性

構造計算による物性

XLogP: 2.3
極性表面積: 55.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 180

実験および物理化学的性質

Kovats Retention Index · 2 件

1400

1448.2

物理化学的性質

沸点: 235 · 235-240 °C (lit.)
比重(密度): 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.544(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 10.24 · 10.24±0.18(Predicted)
外見: clear liquid
色: Colorless to Light yellow
InChI: 1S/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)ccc1O
CAS データベース: 2905 · 2905-82-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.