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2,4-二羟基苯甲酸
雷琐酸 · β-雷琐酸 · 树脂酚甲酸 · 雷锁辛甲酸 · 雷琐辛甲酸 · Β-雷鎖酸 · Β-雷锁辛酸 · β-雷琐辛酸
标识与物理属性
| CAS No. | 89-86-1 |
|---|---|
| 分子式 | C7H6O4 |
| 平均分子量 | 154.12 g/mol |
| 单同位素质量 | 154.02660867 g/mol |
| SMILES | O=C(O)c1ccc(O)cc1O |
| InChIKey | UIAFKZKHHVMJGS-UHFFFAOYSA-N |
| PubChem CID | 1491 |
| ChEMBL | CHEMBL328910 |
| ChEBI | CHEBI:42094 |
| EC No. | 201-946-9 |
| DTXSID | DTXSID0025074 |
| 中文名 | 2,4-二羟基苯甲酸 |
化学与物理性质
| XLogP | 1.6 |
|---|---|
| 极性表面积 | 77.8 |
| 氢键供体 | 3 |
| 氢键受体 | 4 |
| 可旋转键 | 1 |
| 重原子 | 11 |
| 形式电荷 | 0 |
| 复杂度 | 157 |
| LogP（油水分配系数） | 1.63 |
| 溶解性 | 57805.78 mg/mL at 25 °Csoluble in hot water, organic solvents, oilssoluble (in ethanol)8g/l8 g/L (20 ºC) |
| 沸点 | 309.00 to 310.00 °C. @ 760.00 mm Hg237.46°C (rough estimate) |
| 熔点 | 226218 - 219 °C208-211 °C (dec.) (lit.) |
| 蒸气压 | 0.0000021 [mmHg]0Pa at 25℃ |
| Physical Description | Solid[Merck Index] White powder[Alfa Aesar MSDS]hydrated white crystals with a faint phenolic odour |
| Dissociation Constants | 3.11 (at 25 °C) |
| Kovats Retention Index | 1532 |
| 密度 | 1.3725 (rough estimate) |
| 折射率 | 1.6710 (estimate) |
| FEMA | 3798 | 2,4-DIHYDROXYBENZOIC ACID |
| 闪点 | 200 °C |
| 储存条件 | Inert atmosphere,Room Temperature |
| pKa（酸度系数） | 3.11, 8.55, 14.0(at 25℃) |
| 形态 | Crystalline Powder |
| 颜色 | Cream to slightly beige or pink |
| 气味 | at 100.00%. mild phenolic |
| 生物来源 | synthetic |
| Merck | 14,8157 |
| JECFA Number | 908 |
| BRN | 1946213 |
| 化妆品成分功效 | SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING - MISCELLANEOUS |
| 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（油水分配系数） | 0.98 at 23℃ and pH3.5 |
| CAS 数据库 | 89-86-1(CAS DataBase Reference) |
| NIST化学物质信息 | 2,4-Dihydroxybenzoic acid(89-86-1) |
| EPA化学物质信息 | 2,4-Resorcylic acid (89-86-1) |
化学性质
白色针状结晶。从水中结晶时含有结晶水，在100℃时变成无水物。熔点218-219℃（急热的熔点213℃）。溶于热水、乙醇、乙醚。在水、酸或盐溶液中煮沸会脱去二氧化碳。与氯化铁作用呈红色。
安全与法规
| GHS 分类 | WarningH315 (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 exposureRespiratory 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. |
|---|---|
| 法规信息 | 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/26724Status: Active Update: 16-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20707Benzoic acid, 2,4-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard |
| 危害概述 | Intraperitoneal 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 Categories | Skin Irrit. 2 (89.1%)Eye Irrit. 2A (90.9%)STOT SE 3 (87.3%) |
| Protective Action Criteria (PAC) | 10 [mg/m3]110 [mg/m3]660 [mg/m3] |
| 水危害等级（WGK） | 1 |
| TSCA 清单状态 | TSCA listed |
| RTECS 号 | VH3708050 |
| 储存类别 | 11 - Combustible Solids |
| 安全说明（S） | 26-36-37/39 |
| 海关编码 | 29182990 |
| 危险品标志 | Xi |
| 危险类别 | Skin Sens. 1 |
| 危险类别码（R） | 36/37/38 |
毒性
GRAS(FEMA)。
用途与应用
简介
2，4-二羟基苯甲酸温常压下比较稳定，无臭或微有酚臭味，味微苦。此外，其具有抗氧化作用，通常用作食品添加剂中的抗氧化剂。而且它是一种重要的医药中间体，可用于合成2，4-二羟基苯甲酸。
用途
该品兼有间苯二酚和水杨酸的化学性质，用于化学试剂比色测定铁、钛和其他元素；用于有机合成时，主要是作染料及药物中间体。2,4-二羟基苯甲酸在酸性媒介桃红3BM的生产中是一种主要的原料，每吨染料消耗该品（按100%）157kg。
用途
用作染料中间体、医药及试剂
用途
用作染料、医药、农药中间体
用途
铁的点滴分析试剂。染料及药物中间体。该品兼有间苯二酚和水杨酸的化学性质，用于化学试剂比色测定铁、钛和其他元素；用于有机合成时，主要是作染料及药物中间体。
制备与合成方法
生产方法
由间苯二酚经羟基化而得。