4-nitrophenol

• ChemBase编号: 4001
• 分子式: C6H5NO3
• 平均质量: 139.1088
• 单一同位素质量: 139.02694303
• SMILES: Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
• InChIKey: BTJIUGUIPKRLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenol
• IUPAC传统名: p-nitrofenol; p-nitrophenol
• 别名: 对硝基苯酚; 4-硝基苯酚; 对硝基苯酚 溶液; 4-硝基苯酚 溶液; 4-Nitrophenol; 4-Nitrophenol; p-Nitrophenol; p-Nitrophenol; para-Nitrophenol; 4-Hydroxynitrobenzene; PNP; 4-Nitrophenol; P-Nitrophenol; p-Nitrophenol solution; 4-Nitrophenol solution; 1-Hydroxy-4-nitrobenzene; 4-Hydroxy-1-nitrobenzene; NSC 1317; Niphen; p-Hydroxynitrobenzene

登记号

• CAS号: 100-02-7
• EC号: 202-811-7; 231-791-2; 200-659-6
• MDL号: MFCD00007331
• Beilstein号: 1281877
• 默克索引号: 146621
• PubChem SID: 24872228; 24854474; 160967436; 24861973; 24897836; 46507119; 24872083; 24864929; 24846675; 24886584
• PubChem CID: 980
• CHEBI ID: 16836
• CHEMBL: 14130
• Chemspider ID: 955
• DrugBank ID: DB04417
• KEGG ID: C00870
• 美国药典/FDA物质标识码: Y92ZL45L4R
• 维基百科标题: 4-Nitrophenol

理论计算性质

JChem

• Acid pKa: 7.074967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5983438
• LogD (pH = 7.4): 1.1230433
• Log P: 1.6096647
• 摩尔折射率: 34.3594 cm^3
• 极化性: 12.857846 Å^3
• 极化表面积: 63.37 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: 1.93
• LOG S: -1.59
• 溶解度: 3.60e+00 g/l

分子性质

理化性质

• 溶解度: 10 g/L (15 °C); 11.6 g/L (20 °C); 16 g/L (25 °C) in water; DMSO; Freely soluble in alcohol, chloroform, ether; Methanol
• 外观: Colorless or yellow pillars; Off-White to Pale Yellow Solid
• 熔点: 109-114 °C; 110-115 °C(lit.); 110-115°C; 112 - 114 °C; 112-114°C; 113–114 °C
• 沸点: > 260 °C at 1013 hPa; 279 °C(lit.); 279°C; 279°C dec.
• 闪点: 11 °C; 169 °C; 169°C; 169°C(336°F); 336.2 °F; 51.8 °F
• 自燃点: 510 °C; 541 °F
• 密度: 1.479 g/cm^3 at 20 °C; 1.480
• 蒸汽压: .000054 hPa at 25 °C; 0.6 mmHg ( 120 °C)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 保存注意事项: Light Sensitive
• RTECS编号: SM2275000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; 1663; UN1663
• 德国WGK号: 1; 2; nwg
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 11-23/24/25-39/23/24/25; 20/21/22-33; R:20/21/22-33
• 安全公开号: 28; 7-16-36/37-45; S:28
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 153
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H301-H311-H331-H370; H302-H312-H332-H373; H373-H302-H312-H332
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P260-P261-P280-P302+P352-P304+P340-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 1663 6.1/PG 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... UGT1A4(54657)

产品相关信息

• 纯度: ≥99%; ≥95.0% (HPLC); ≥99%; ≥99.0%; ≥99.5%; ≥99.5% (HPLC); 98%; 99%
• 浓度: 10 mM; 500 μg/mL in methanol; 5000 μg/mL in methanol
• 级别: analytical standard; JIS special grade; PESTANAL®, analytical standard; puriss. p.a.; purum; reagent grade; ReagentPlus®; spectrophotometric grade; SPECTRUM
• 包装: ampule of 1 mL; ampule of 5000 mg
• 适用性: passes test for indicator (pH 5.6-7.6)
• 杂质: ≤1% water
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 线性分子式: O2NC6H4OH
• Empirical Formula (Hill Notation): C6H5NO3

详细说明

MP Biomedicals - 02102461

Spectro Grade
Purity: 99+%
Pale yellow crystals

DrugBank - DB04417

Drug information: experimental

Sigma Aldrich - N7660

Application
Prepared as a 1.39 mg/ml solution suitable for use as a calibrator in alkaline phosphatase assays (such as Bessey-Lowry-Brock method) using p-nitrophenol phosphate as a substrate.

Sigma Aldrich - 425753

包装
1 kg in glass bottle

Sigma Aldrich - 241326

包装
50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 35836

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 73562

Caution
可能变为黄棕色

Sigma Aldrich - 1048

包装
5, 25 g in glass bottle

Sigma Aldrich - 73560

General description
请访问 滴定中心 了解更多信息。
包装
25, 100, 500 g in glass bottle

Toronto Research Chemicals - N496945

Used in the manufacturing of pharmaceuticals, fungicides, dyes.

参考文献

• Acid-base indicator: pH 5.6 - 7.6.
• Forms active esters with N-protected amino acids, useful in peptide synthesis; see, for example: J. Org. Chem., 62, 1356 (1997). For peptide reagents, see Appendix 6.
• Suzuki-type coupling of the triflate with various arylboronic acids gives biaryl derivatives: Tetrahedron, 45, 6679 (1984). For an example of Stille coupling of the triflate with an arylstannane, catalyzed by trans-Dichlorobis(triphenylphosphine)palladium(II), 10491, see: Org. Synth. Coll., 9, 553 (1998).