2,4-Dihydroxybenzoic Acid (HCID 1491)

名称と識別子

優先名称: 2,4-Dihydroxybenzoic Acid
IUPAC: 2,4-dihydroxybenzoic acid
現地名: 2,4-ジヒドロキシ安息香酸
英語名: 2,4-Dihydroxybenzoic acid
分子式: C7H6O4
分子量: 154.12

名称と別名

2,4-dihydroxybenzoic acid89-86-1beta-Resorcylic acid4-Hydroxysalicylic acid4-Carboxyresorcinolp-Hydroxysalicylic acidBenzoic acid, 2,4-dihydroxy-beta-Resorcinolic acidRESORCYLIC ACID, BETACoupler 320DTXSID0025074LU39SC9JYL

名称をさらに表示

2,4-ジヒドロキシ安息香酸レソルシノール-4-カルボン酸4-ヒドロキシサリチル酸β-レソルシリン酸β-レソルシル酸β-レゾルシル酸β-レソルシン酸カプラー3202，4ジヒドロキシ安息香酸β-レゾルシン酸(2,4-ジヒドロキシ安息香酸)2,4‐ジヒドロキシ安息香酸レソルシル酸, Β-2,4-Dhba2,4-Dihydrox2,4-Dihydroxybenzoesure4-Dihydroxybenzoic acidSodium aminosalicylate Impurity 32,4-Dihydroxybenzoic Acid, ≥ 98.0%2,4-DIHYDROXYBENZOIC ACID / BETA-RESORCYLIC ACIDBRA

NSC-4740NSC-13564DTXCID205074FEMA NO. 3798RefChem:567952201-946-9.beta.-Resorcylic acidMFCD00002451

データベース識別子

CAS: 89-86-1
PubChem CID: 1491
DTXSID: DTXSID0025074
ChEMBL: CHEMBL328910
ChEBI: CHEBI:42094
UNII: LU39SC9JYL
EC Number: 201-946-9
Nikkaji: J4.310I

物性

構造計算による物性

XLogP: 1.6
極性表面積: 77.8 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 157

実験および物理化学的性質

LogP · 2 件

1.63

Solubility · 4 件

5780

5.78 mg/mL at 25 °C

soluble in hot water, organic solvents, oils

soluble (in ethanol)

Boiling Point309.00 to 310.00 °C. @ 760.00 mm Hg

Melting Point · 2 件

226

218 - 219 °C

Vapor Pressure0.0000021 [mmHg]

Physical Description · 3 件

Solid; [Merck Index] White powder; [Alfa Aesar MSDS]

Solid

hydrated white crystals with a faint phenolic odour

物理化学的性質

融点: 208 · 208-211 °C (dec.) (lit.)
沸点: 237.46 °C · 237.46°C (rough estimate)
比重(密度): 1.3725 · 1.3725 (rough estimate)
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.671 · 1.6710 (estimate)
FEMA: 3798 · 3798 | 2,4-DIHYDROXYBENZOIC ACID
闪点: 200 °C · 200 °C
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 8 g/リットル · 8g/リットル
外見: 結晶性粉末
酸解離定数(Pka): 3.11 · 3.11, 8.55, 14.0(at 25℃)
色: クリーム～ほんのりベージュ～ピンク
臭い (Odor): 100 · 100.00?%で。マイルドフェノール系
由来生物: synthetic
水溶解度: 8 g/L · 8g/L（20℃）
Merck: 14 · 14,8157
JECFA Number: 908 · 908
BRN: 1946213 · 1946213
化粧品成分の機能: 皮膚コンディショニング剤 - 保湿剤スキンコンディショニング - その他
InChI: 1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(O)cc1O
LogP: 0.98 at · 0.98 at 23℃ and pH3.5
CAS データベース: 89 · 89-86-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4-Dihydroxybenzoic acid(89-86-1)
EPAの化学物質情報: 2 · 2,4-Resorcylic acid (89-86-1)

化学的性質

化学的特性cream to slightly beige or pink crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (89.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (90.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.3%): 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 55 reports by companies from 11 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.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 2,4-dihydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 03-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26724；Status: Active Update: 16-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20707

Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntraperitoneal LD50 (mouse) > 800 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (89.1%)；Eye Irrit. 2A (90.9%)；STOT SE 3 (87.3%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

10 [mg/m3]

110 [mg/m3]

660 [mg/m3]

法規制情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 2,4-dihydroxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 03-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26724；Status: Active Update: 16-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20707

Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 1
tsca: TSCA listed
rtecs: VH3708050
hs_code: 29182990
risk_code: 36/37/38
化審法: (3)-1616
hazard_code: Xi
safety_code: 26-36-37/39
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

Uses · 2 件

Used as a test reagent for iron and an intermediate (dyestuffs and drugs); [Merck Index] Used as flavoring agent or adjuvant; [FDA]

Synthetic Polymer MALDI Matrix Compounds

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzoic acid, 2,4-dihydroxy-: ACTIVE

応用分野 · 4 件

解説β-レゾルシル酸，レゾルシルサン，2,4-dihydroxybenzoic acid．C7H8O4(154.12)．レソルシノールの水溶液に炭酸水素カリウムを加え，加熱しながら炭酸ガスを吹き込むと得られる．結晶水をもつ無色の結晶．融点226 ℃．K 5.00×10－4(25 ℃)．110 ℃ で無水和物となる．熱湯，エタノール，エーテルに易溶．酸性水溶液中で加熱するとレソルシノールになる．塩化鉄(Ⅲ)で赤色を呈する．染料，医薬品の合成中間体である．

用途有機合成原料。

天然物の起源Reported present in avocados, beer, red wine, roast coffee, sherry, smoked sausage and white wine

使用2,4-Dihydroxybenzoic acid is used in Intermediates, Plasticizers, Plastic and Rubber Products, a organic building block.

調製方法

製造方法Prepared from resorcinol and potassium bicarbonate in glycerol or water by heating and passing carbon dioxide through the mixture.

純化方法Crystallise the acid from water. [Beilstein 10 IV 1420.]

上流・下流製品情報

上流原料

レソルシノール炭酸水素ナトリウム 2,3-ジヒドロキシ安息香酸ゲンチシン酸

下流製品

2,4-ジメトキシ安息香酸 2,6-ジヒドロキシ安息香酸 4-メトキシサリチル酸 2-(メトキシカルボニル)ヒドロキノン 2,4-ジヒドロキシ安息香酸メチル 1,7-ジヒドロキシ-9H-キサンテン-9-オン 3,6-ジヒドロキシ-9H-キサンテン-9-オン 2,4-ジメトキシ安息香酸メチル 2,4,5-Trihydroxybenzoic acid 2,4-ジヒドロキシベンズアミド 2-(2,4-ジヒドロキシフェニル)-5,7-ジヒドロキシ-3,8-ビス(3-メチル-2-ブテニル)-4H-1-ベンゾピラン-4-オン 2-ブロモ-5-メトキシフェノール

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上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

2,4-ジヒドロキシ安息香酸

基本情報