Methyl 2,4-Dihydroxybenzoate (HCID 16523)

概要

methyl 2,4-dihydroxybenzoate has been reported in Pueraria montana var. lobata and Maclura tricuspidata with data available.

名称と識別子

優先名称: Methyl 2,4-Dihydroxybenzoate
IUPAC: methyl 2,4-dihydroxybenzoate
現地名: 2,4-ジヒドロキシ安息香酸メチル
英語名: Methyl 2,4-dihydroxybenzoate
分子式: C8H8O4
分子量: 168.15

名称と別名

METHYL 2,4-DIHYDROXYBENZOATE2150-47-2Methyl beta-resorcylate2,4-Dihydroxybenzoic acid methyl esterBenzoic acid, 2,4-dihydroxy-, methyl esterMethyl-2,4-dihydroxybenzoate.beta.-Resorcylic acid, methyl esterMethyl .beta.-resorcylateXE68BU3OYJORISTAR MDHB24EINECS 218-428-3AI3-31503

名称をさらに表示

2,4-ジヒドロキシ安息香酸メチルメチルβ-レソルシラートβ-レソルシン酸メチル2,4‐ジヒドロキシ安息香酸メチル2,4-DihydroxybenzoateAKOS BBS-000029134-dihydroxybenzoateRARECHEM AL BF 0221METHYL B-RESORCYLATEMethyl-2,4-dihydroxymethyl á-resorcylateMethyl β-Resorcylate

DTXSID2022177RefChem:812940DTXCID302177beta-Resorcylic acid, methyl esterMETHYL 2,4-DIHYDROXYBENZOATE [INCI]218-428-3MFCD00002276CHEMBL486026

データベース識別子

CAS: 2150-47-2
PubChem CID: 16523
DTXSID: DTXSID2022177
ChEMBL: CHEMBL486026
UNII: XE68BU3OYJ
EC Number: 218-428-3
Nikkaji: J127.960B

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: 168

物理化学的性質

融点: 118 · 118-121 °C (lit.)
沸点: 257.07 °C · 257.07°C (rough estimate)
比重(密度): 1.3037 · 1.3037 (rough estimate)
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: メタノールに可溶。
酸解離定数(Pka): 8.14 · 8.14±0.18(Predicted)
外見: 粉
色: 白からベージュ
化粧品成分の機能: スキンコンディショニング
InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1O
LogP: 1.92 · 1.920 (est)
CAS データベース: 2150 · 2150-47-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Methyl 2,4-dihydroxybenzoate(2150-47-2)
EPAの化学物質情報: -2 · Methyl-2,4-dihydroxybenzoate (2150-47-2)

化学的性質

化学的特性white to beige powder

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzoic acid, 2,4-dihydroxy-, methyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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 InformationBenzoic acid, 2,4-dihydroxy-, methyl ester: ACTIVE

応用分野

用途有機合成原料。

使用Methyl 2,4-dihydroxybenzoate is used as a cosmetic agents. And it is used in synthesis of raw material for fine chemicals, organic intermediate, pharmaceutical intermediate.