2,4-dinitrophenol

• ChemBase编号: 4099
• 分子式: C6H4N2O5
• 平均质量: 184.10636
• 单一同位素质量: 184.01202124
• SMILES: Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
• InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dinitrophenol
• IUPAC传统名: α-dinitrophenol
• 别名: α-二硝基酚; 2,4-二硝基酚; α-Dinitrophenol; 1-Hydroxy-2,4-Dinitrobenzene; Aldifen; Solfo Black B; Tertrosulphur PBR; Solfo Black; 2,4-Dinitrophenol; 2,4-DNP; DNP; α-Dinitrophenol; 2,4-Dinitrophenol

登记号

• CAS号: 51-28-5
• EC号: 200-087-7
• MDL号: MFCD00007115
• Beilstein号: 1246142
• PubChem SID: 24866396; 24861147; 160967532; 24893583; 46507895
• PubChem CID: 1493
• CHEBI ID: 42017
• CHEMBL: 273386
• Chemspider ID: 1448
• DrugBank ID: DB04528
• KEGG ID: C02496
• 美国药典/FDA物质标识码: Q13SKS21MN
• 维基百科标题: 2,4-Dinitrophenol

理论计算性质

JChem

• Acid pKa: 4.0351653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19698994
• LogD (pH = 7.4): -0.3691952
• Log P: 1.5496489
• 摩尔折射率: 42.6883 cm^3
• 极化性: 14.937538 Å^3
• 极化表面积: 111.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.89
• LOG S: -2.69
• 溶解度: 3.76e-01 g/l

分子性质

理化性质

• 熔点: 108°C; 108-112 °C; 108-112 °C(lit.); 112 °C; 114-115 °C
• 沸点: 113°C; sublimes
• 密度: 1.68 at 24 °C (water = 1); 1.683 g/cm3
• 蒸汽压: 2 x 10-5 mm Hg at 25 °C (calc).
• 蒸汽密度: 6.35 (vs air); 6.36 (air = 1)
• pKa: 4.114

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• RTECS编号: SL2800000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 0076, 1320; 1320
• 德国WGK号: 3
• 联合国危险货物等级: 4.1; 6.1
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 1-23/24/25-33-50; 23/24/25-33-50; R:10-25; R10 R23 R24 R25 R33
• 安全公开号: 28.1-37-45-61; 28-35-37-45-61; 28-37-45-61; S:16-28-29-36/37/39-45; S1 S2 S28 S37 S45
• 欧盟危险货物分类: FT1
• 欧盟危险识别号(EUHIN): 4.1A
• 美国ERG指导号: 113
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• NFPA704:
  

  3

  3

  3

  3
• GHS危险声明: H301-H311-H331-H373-H400
• GHS警示性声明: P261-P273-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1320 4.1/PG 1
• 欧盟补充危害声明: Explosive when dry.

产品相关信息

• 纯度: ≥97.0%; ≥97.0% (HPLC); ≥98.0%; 90-95%
• 级别: PESTANAL®, analytical standard; SAJ special grade; technical
• 其他组分: ~33% water as stabilizer; ≥15% water
• 品质说明: (with approx. 0,3 ml H2O/g); moistened with water
• 线性分子式: (O2N)2C6H3OH

详细说明

MP Biomedicals - 02150121

Crystalline
Purity: 90-95%
Contains 15-20% water to comply with shipping (DOT) regulations.

DrugBank - DB04528

• Drug Groups: experimental
• Description: A toxic dye, chemically related to trinitrophenol (picric acid), used in biochemical studies of oxidative processes where it uncouples oxidative phosphorylation. It is also used as a metabolic stimulant. (Stedman, 26th ed)

Sigma Aldrich - D198501

包装
1 kg in glass bottle
5, 100 g in glass bottle

Sigma Aldrich - 42170

包装
250 g in glass bottle

Sigma Aldrich - 34334

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