4-nitrobenzene-1,2-diol

• ChemBase编号: 3086
• 分子式: C6H5NO4
• 平均质量: 155.1082
• 单一同位素质量: 155.02185765
• SMILES: Oc1ccc(cc1O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)O
• InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
• InChIKey: XJNPNXSISMKQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrobenzene-1,2-diol
• IUPAC传统名: 4-nitrocatechol
• 别名: 1,2-二羟基-4-硝基苯; 对硝基邻苯二酚; 4-硝基儿茶酚; 4-Nitrocatechol; 1,2-Dihydroxy-4-nitrobenzene; 4-Nitropyrocatechol; NITROCATECHOL (MIX OF ISOMERS); 4-Nitrocatechol; 3,4-Dihydroxynitrobenzene

登记号

• CAS号: 3316-09-4
• EC号: 222-009-0
• MDL号: MFCD00007242
• Beilstein号: 1867508
• PubChem SID: 46507363; 24886525; 24897502; 160966530; 24897809
• PubChem CID: 3505109

理论计算性质

JChem

• Acid pKa: 7.177205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2971358
• LogD (pH = 7.4): 0.88528895
• Log P: 1.3060994
• 摩尔折射率: 36.3403 cm^3
• 极化性: 13.539518 Å^3
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -1.3
• 溶解度: 7.76e+00 g/l

分子性质

理化性质

• 熔点: 173-177 °C; 173-177 °C(lit.); 174-177°C
• 紫外吸收波长: ε1M/385 nm >7,000; ε1M/510 nm, 0.1 M NaOH >12,000

安全信息

• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26; 26-36/37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: rat ... Nos1(24598)

产品相关信息

• 纯度: ≥98.0% (HPLC); 97%; 98+%
• 级别: purum; Sigma Grade
• 线性分子式: O2NC6H3-1,2-(OH)2

详细说明

MP Biomedicals - 05216393

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05207414

MP Biomedicals Rare Chemical collection

DrugBank - DB03407

Drug information: experimental

Sigma Aldrich - N7126

Application
分光光度法标准品

Sigma Aldrich - N15553

包装
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N15553.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N15553.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 73240

Other Notes
文献值1

参考文献

• Reagent for Ge.