3,4-二羟基-5-硝基苯甲醛 (HCID 5748957)

概述

structure in first source

名称与标识

首选名称: 3,4-Dihydroxy-5-nitrobenzaldehyde
IUPAC: 3,4-dihydroxy-5-nitrobenzaldehyde
中文名: 3,4-二羟基-5-硝基苯甲醛
英文名: 3-Nitro-4,5-dihydroxybenzaldehyde
分子式: C7H5NO5
分子量: 183.12

名称与别名

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-0Benzaldehyde, 3,4-dihydroxy-5-nitro-34J6743XV2DTXSID60151345DHNB compoundRefChem:486225DTXCID9073836441-810-8601-421-83,4-Dihydroxy-5-nitrobenzaldehdyeEntacapone EP Impurity C

展开更多名称

恩他卡朋10恩他卡朋杂质02恩他卡朋EP杂质C恩他卡朋欧洲药典杂质C恩他卡朋杂质C(EP)恩他卡朋杂质C(EP) 标准品3,4-二羟基-5-硝基苯甲醛4,5-二羟基-3-硝基苯甲醛3,4-羟基- 5-硝基苯甲醛3-硝基-4,5-二羟基苯甲醛3,4-Dihydroxy-5-Nitro Benzyaldehyde3,4-Dihydroxy-5-Nitrobenzaldeh4-Dihydroxy-5-nitrobenzaldehyde3,4-Dihydro-5-nitrobenzaldehyde3,4-dihydroxy-5-nitro-benzaldehyd5-NITRO-3,4-DIHYDROXYBENZALDEHYDE

3-NITRO-4,5-DIHYDROXYBENZALDEHYDE3,4-Dihydroxy-5-nitro-benzaldehydeMFCD00871897CHEMBL12443,4-dihydroxy5-nitrobenzaldehyde3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT)3,4-dihydroxy-5-nitrobenz-aldehyde3,4-dihydroxy-5-nitro benzaldehyde

数据库标识

CAS: 116313-85-0
PubChem CID: 5748957
DTXSID: DTXSID60151345
ChEMBL: CHEMBL1244
UNII: 34J6743XV2
EC Number: 441-810-8、601-421-8
Nikkaji: J472.275B

性质

结构计算性质

XLogP: 1.1
极性表面积: 103 Å²
氢键供体: 2
氢键受体: 5
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 213

实验与物化性质

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学性质

熔点: 147 °C · 147 °C
沸点: 310.9 · 310.9±42.0 °C(Predicted)
密度: 1.667 · 1.667±0.06 g/cm3(Predicted)
储存条件: Keep in dark place,Sealed in dry,Room Temperature
溶解度: DMSO
形态: Solid
酸度系数(pKa): 4.78 · 4.78±0.38(Predicted)
颜色: Dark Yellow
InChI: InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
InChIKey: BBFJODMCHICIAA-UHFFFAOYSA-N
SMILES: C(=O)C1=CC([N+]([O-])=O)=C(O)C(O)=C1
CAS 数据库: 116313 · 116313-85-0(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 6 条

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

危害信息

Regulatory InformationStatus: Active Update: 09-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20520

Hazard Classes and Categories · 4 条

Acute Tox. 4 (100%)

Acute Tox. 4 (71.4%)

Acute toxicity - category 4

Acute Tox. 4 *

安全数据

毒性: mouse,LDLo,oral,312mg/kg (312mg/kg),Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.
RTECS号: CU5665000
安全说明: 26-36/37-45
海关编码: 2912.49.2600
危险品标志: T
危险类别码: 25-36-43

化学与工业

应用领域

应用3,4-二羟基-5-硝基苯甲醛可作为有机合成中间体和医药中间体，主要用于实验室研发和化工生产过程中。

制备方法

制备3-乙氧基-4-羟基-5-硝基苯甲醛：在5-10℃下，在3-乙氧基-4-羟基苯甲醛(83．0克)溶于二氯甲烷(400毫升)的溶液中，在搅拌下加入(速度约为1．5毫升／分钟)发烟硝酸(22．0毫升)。此后，将混合物在3℃搅拌30分钟，然后过滤。用二氯甲烷和水洗产物并在50℃真空干燥产物，得到产物77．8克(73．7％)。