2,5-二羟基苯甲酸

2,5-Dihydroxybenzoic acid

HCID 3469CAS 490-79-9
子结构检索查找相似结构

基本信息

标准SMILES
O=C(O)c1cc(O)ccc1O
InChIKey
WXTMDXOMEHJXQO-UHFFFAOYSA-N
分子式
C7H6O4
平均分子量
154.12 g/mol
单同位素质量
154.02660867

名称与标识

首选名称
2,5-Dihydroxybenzoic acid
IUPAC
2,5-dihydroxybenzoic acid
中文名
2,5-二羟基苯甲酸
英文名
2,5-Dihydroxybenzoic acid
分子式
C7H6O4
分子量
154.12

名称与别名

2,5-DIHYDROXYBENZOIC ACIDgentisic acid490-79-9Benzoic acid, 2,5-dihydroxy-5-Hydroxysalicylic acidHydroquinonecarboxylic acidGensigenGensigon2,5-Dhba2,5-Dioxybenzoic acidSalicylic acid, 5-hydroxy-Kyselina gentisinova
展开更多名称
龍膽酸龙胆酸氫醌甲酸氢醌羧酸龙胆酸标准品龙胆酸对照品5-羟基水杨酸氨水杨酸杂质G美沙拉嗪杂质7龙胆酸药用辅料DHBGentisateGentisicPhloretate2,5-dihydroxybenzoic2,5-Dihydroxybenzoes?ureKyselina 2,5-dihydroxybenzoova
Acido gentisicoAcide gentisiqueAcidum gentisicumVP36V95O3TNSC-27224DTXSID4060078CHEBI:17189RefChem:639843

数据库标识

CAS
490-79-9
PubChem CID
3469
DTXSID
DTXSID4060078
ChEMBL
CHEMBL1461
ChEBI
CHEBI:17189
UNII
VP36V95O3T
EC Number
207-718-5
Nikkaji
J6.046A

性质

结构计算性质

XLogP
1.6
极性表面积
77.8 Ų
氢键供体
3
氢键受体
4
可旋转键
1
重原子
11

实验与物化性质

LogP1.74
Solubility5.0 mg/mL at 5 °C
Melting Point199.5 °C
Vapor Pressure0.0000021 [mmHg]
Physical Description · 2 条

Solid; [Merck Index] Light yellow crystals; [Aldrich MSDS]

Solid

Collision Cross Section · 2 条

122.67 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

125 Ų [M-H]-

物理化学性质

熔点
204 · 204-208 °C(lit.)
沸点
237.46 °C · 237.46°C (rough estimate)
密度
1.3725 · 1.3725 (rough estimate)
折射率
1.64 · 1.6400 (estimate)
储存条件
30 °C · Store below +30°C.
溶解度
It is soluble in alcohol and ether.

化学性质

白色针状结晶。熔点204.5-205℃。溶于水、乙醇和乙醚，难溶于氯仿、苯和二硫化碳。在150℃以上长时间加热则分解为二氧化碳和氢醌，在空气中不稳定。遇三氯化铁呈蓝色。

安全与法规

GHS分类

GHS Classification · 6 条

This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.

Warning

H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (94%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (94%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (92.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 67 reports by companies.；There are 10 notifications provided by 66 of 67 reports by companies with hazard statement code(s).；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.

危害信息

Regulatory Information · 2 条

Chemical: Benzoic acid, 2,5-dihydroxy-

Benzoic acid, 2,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses convulsions in intravenous lethal-dose studies of mice; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; Evidence of reproductive toxicity in experimental animals; [Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (94%)；Skin Irrit. 2 (94%)；Eye Irrit. 2 (94%)；STOT SE 3 (92.5%)

毒理信息

Adverse EffectsNeurotoxin - Other CNS neurotoxin

法规信息

Regulatory Information · 2 条

Chemical: Benzoic acid, 2,5-dihydroxy-

Benzoic acid, 2,5-dihydroxy-: Does not have an individual approval but may be used under an appropriate group standard

安全数据

wgk
3
tsca
TSCA listed
RTECS号
LY3850000
hazard_note
Harmful
存储类别
11 - Combustible Solids
安全说明
26-36-37/39

化学与工业

药理信息

Metabolism/Metabolites5-hydroxylation is a known human metabolite of salicylic acid.
Cellular LocationsCytoplasm

用途与制造

Uses · 2 条

Excreted in urine of dogs following ingestion of salicylates; Used therapeutically (analgesic and anti-inflammatory); [Merck Index] An oxidative product of saligenin; [ChemIDplus] Used as an analgesic medicine; [Hawley]

Synthetic Polymer MALDI Matrix Compounds

Household ProductsInformation on 1 consumer products that contain Gentisic acid in the following categories is provided:；• Personal Care
General Manufacturing InformationBenzoic acid, 2,5-dihydroxy-: ACTIVE
应用领域 · 3 条

用途2,5－二羟基苯甲酸属氢醌类化合物，容易发生氧化反应，在制药工业上常用作抗氧化赋形剂．2,5－二羟基苯甲酸同时也是一种解热镇痛药，也是一种重要的医药中间体。 2,5－二羟基苯甲酸还是基体辅助激光解吸电离质谱中常用的基体，其应用很广泛。

用途阿斯匹林代谢物。龙胆酸本身是一种解热镇痛药，也用作医药中间体。

用途用于有机合成。医药。

制备方法

生产方法由对苯二酚经羟基化而得。

上下游产品信息

上游原料

试剂价格

HY-W001179R · 10 mg
2,5-二羟基苯甲酸2,5-Dihydroxybenzoic acid (Standard) — 360元
HY-W001179R · 25 mg
2,5-二羟基苯甲酸2,5-Dihydroxybenzoic acid (Standard) — 660元

供应商50 家

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

相关反应

73 条
新建反应记录

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