2,6-ジヒドロキシ安息香酸メチル

Methyl 2,6-dihydroxybenzoate

HCID 519869

基本情報

CAS: 2150-45-0
標準SMILES: COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
分子式: C8H8O4
平均分子量: 168.15 g/mol
単同位体質量: 168.04225874

概要

Methyl 2,6-dihydroxybenzoate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.

名称と識別子

優先名称: Methyl 2,6-dihydroxybenzoate
IUPAC: methyl 2,6-dihydroxybenzoate
現地名: 2,6-ジヒドロキシ安息香酸メチル
英語名: METHYL 3,5-DIHYDROXYBENZOATE
分子式: C8H8O4
分子量: 168.15

名称と別名

Methyl 2,6-dihydroxybenzoate2150-45-0Benzoic acid, 2,6-dihydroxy-, methyl esterDTXSID40334174RefChem:812979DTXCID50285264624-891-62,6-Dihydroxybenzoic acid methyl esterMFCD00059619.gamma.-Resorcylic acid, methyl esterSCHEMBL1519936CHEMBL2333586

名称をさらに表示

2,6-ジヒドロキシ安息香酸メチルγ-レソルシン酸メチルγ-レゾルシン酸メチルメチル 2,6-ジヒドロキシベンゾアートメチル=2,6-ジヒドロキシベンゾアートAKOS 227-38RARECHEM AL BF 0252METHYL-A-RESORCYLATEALPHA-RESORCYLIC ACID METMethyl2,6-Dihydroxybenzoate>DihydroxybenziocacidmethylesterMethyl 2,6-dihydroxybenzoate 97%GAMMA-RESORCYLIC ACID METHYL ESTERALPHA-RESORCYLIC ACID METHYL ESTER

AKOS015890821HY-W0011542,6-Dihydroxybenzoic acid, methyl esterD1461AMY18433Methyl2,6-dihydroxybenzoateLL97SP38ZDorb1984179

データベース識別子

CAS: 2150-45-0
PubChem CID: 519869
DTXSID: DTXSID40334174
ChEMBL: CHEMBL2333586
ChEBI: CHEBI:192874
UNII: LL97SP38ZD
EC Number: 624-891-6
Nikkaji: J125.932F

物性

構造計算による物性

XLogP: 2
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 67 · 67-70 °C (lit.)
沸点: 253.6 · 253.6±20.0 °C(Predicted)
比重(密度): 1.354 · 1.354±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: アセトン（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 9.24 · 9.24±0.10(Predicted)
色: ライト・ブラウン
InChI: InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=C(O)C=CC=C1O
LogP: 2.29 · 2.290 (est)
CAS データベース: 2150 · 2150-45-0(CAS DataBase Reference)

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 43 reports by companies from 5 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: 29182900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
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Methyl 2,6-dihydroxybenzoate may be used for the preparation of methyl 2-hydroxy-6-methoxybenzoate and oxamyl propionic acid.

一般的な説明Methyl 2,6-dihydroxybenzoate can be synthesized from 2,6-dihydroxybenzoic acid. Multiple fluorescences in methyl 2,6-dihydroxybenzoate have been investigated. Its short wavelength (387) and long wavelength (500) emissions are reported to arise from extramolecularly hydrogen-bonded and intramolecularly hydrogen-bonded species.