Methyl 3,5-Dihydroxybenzoate (HCID 75076)

概要

Methyl 3,5-dihydroxybenzoate has been reported in Viburnum cylindricum with data available.

名称と識別子

優先名称: Methyl 3,5-Dihydroxybenzoate
IUPAC: methyl 3,5-dihydroxybenzoate
現地名: 3,5-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 3,5-dihydroxybenzoate3,5-Dihydroxybenzoic acid methyl esterBenzoic acid, 3,5-dihydroxy-, methyl esterMethyl 3,5-hydroxybenzoate41U1BRD8AXNSC-61082UNII-41U1BRD8AXDTXSID6062208EINECS 218-426-23,5-dihydroxy-benzoic acid methyl ester5-Dihydroxybenzoate5-Dihydroxybenzoic acid

名称をさらに表示

3,5-ジヒドロキシ安息香酸メチル3,5-ジヒドロキシ安息香酸メチルα-レソルシル酸メチルα-レゾルシル酸メチル3,5‐ジヒドロキシ安息香酸メチル3,5-ジヒドロキシ安息香酸メチルエステルメチル 3,5-ジヒドロキシベンゾアートAKOS 227-38Myvaplex 600RARECHEM AL BF 0252METHYL-A-RESORCYLATE3,5-dihydroxybenzoateMethyl 3,5-dihydroxybenMethyl alpha-resorcylateα-Resorcylic acid methyl3,5-Dihydroxy Methyl Benzoate

RefChem:157406DTXCID4036487methyl 3,5-dihydroxybenzoic acidMethyl 3RNVFYQUEEMZKLR-UHFFFAOYSA-N2150-44-9MFCD00002289methyl3,5-dihydroxybenzoate

データベース識別子

CAS: 2150-44-9
PubChem CID: 75076
DTXSID: DTXSID6062208
ChEMBL: CHEMBL486218
UNII: 41U1BRD8AX
EC Number: 218-426-2
Nikkaji: J33.499E

物性

構造計算による物性

XLogP: 1.5
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: 167 · 167-170 °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: Acetone (Slightly), Methanol (Slightly)
外見: 微結晶性粉末
酸解離定数(Pka): 8.63 · 8.63±0.10(Predicted)
色: やや黄色からベージュ
水溶解度: 水にわずかに溶ける。
BRN: 2091651 · 2091651
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3
InChIKey: RNVFYQUEEMZKLR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(O)=CC(O)=C1
CAS データベース: 2150 · 2150-44-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzoic acid, 3,5-dihydroxy-, methyl ester (2150-44-9)

化学的性質

化学的特性slightly yellow to beige fine crystalline 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 45 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

Regulatory Information · 2 件

Chemical: Benzoic acid, 3,5-dihydroxy-, methyl ester

Benzoic acid, 3,5-dihydroxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

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
hazard_note: Irritant
safety_code: 26-37/39-24/25
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, 3,5-dihydroxy-, methyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Methyl 3,5-dihydroxybenzoate was used in the synthesis of cored dendrimers. It was also used in the preparation of bis(5-carbomethoxy-1,3-phenylene)-32-crown-10, a semi-rigid 32-membered ring diester crown ether.

一般的な説明Ribonucleotide reductase inhibiton and antiumor activity of methyl 3,5-dihydroxybenzoate has been studied.