2,4,6-trinitrophenol

• ChemBase编号: 3308
• 分子式: C6H3N3O7
• 平均质量: 229.10392
• 单一同位素质量: 228.99709945
• SMILES: Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
• InChIKey: OXNIZHLAWKMVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trinitrophenol
• IUPAC传统名: trinitrophenol
• 别名: 苦味酸 溶液; 2,4,6-三硝基苯酚; 苦味酸; 2,4,6-Trinitrophenol; Carbazotic Acid; phenol trinitrate; picronitric acid; trinitrophenol; 2,4,6-trinitro-1-phenol; 2-hydroxy-1,3,5-trinitrobenzene; TNP; Melinite; Picric acid; Picric acid solution; PA; 2,4,6-Trinitrophenol; Picric acid

登记号

• CAS号: 88-89-1
• EC号: 200-835-2
• MDL号: MFCD00007102
• Beilstein号: 423400
• PubChem SID: 24869938; 46508822; 24898790; 24851825; 24859153; 24887547; 24886637; 160966750; 24854392; 24862147
• PubChem CID: 6954
• CHEBI ID: 46149
• CHEMBL: 108541
• Chemspider ID: 6688
• DrugBank ID: DB03651
• 美国药典/FDA物质标识码: A49OS0F91S
• 维基百科标题: Picric_acid
• Color Index Number: 10305

理论计算性质

JChem

• Acid pKa: 1.3459297
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.265402
• LogD (pH = 7.4): -0.26708618
• Log P: 1.4896331
• 摩尔折射率: 50.013 cm^3
• 极化性: 17.085136 Å^3
• 极化表面积: 157.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -3.07
• 溶解度: 1.94e-01 g/l

分子性质

理化性质

• 溶解度: 12.7 g·L^−1 in water
• 外观: Colorless to yellow solid; solution (saturated aqueous)
• 熔点: 122.5 °C; 122-123 °C (dried material, Lit. Merck Index 12th Ed.)(lit.)
• 沸点: > 300 °C (Explodes)
• 闪点: 150 °C; 2 °C; 302 °F; 35.6 °F
• 密度: 1.00 g/mL at 20 °C; 1.005 g/mL at 25 °C; 1.763 g·cm^−3, solid
• 蒸汽压: 1 mmHg ( 195 °C)
• 蒸汽密度: 7.9 (vs air)
• pKa: 0.38

安全信息

• RTECS编号: TJ7875000
• 欧盟危险性物质标志: 爆炸性(Explosive) (E); 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1344; 1648
• 德国WGK号: 1; 2
• 联合国危险货物等级: 3; 4.1
• 联合国危险货物包装类别(PG): 1; 2
• 危险公开号: 1; 11-20/21/22-36; 1-4-11-23/24/25; 3-4-23/24/25; R1 R4 R11 R23 R24 R25
• 安全公开号: 16-36/37; 35; 35-36/37-45; S28 S35 S37 S45
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Danger
• NFPA704:
  

  4

  3

  4
• 爆炸极限: 0.01 %
• 爆速: 7,350 m·s^−1 at ρ 1.70
• TNT当量: 1.20
• GHS危险声明: H225-H302 + H332-H319; H228-H301-H311-H332; H228-H302 + H332-H311
• GHS警示性声明: P210-P280-P301 + P310-P312; P210-P280-P312; P210-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1344 4.1/PG 1; UN 1648 3/PG 2
• 欧盟补充危害声明: Explosive when dry.
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98%; ≥98.0% (calc. on dry substance, T); ≥98.0% (HPLC); ≥99%; ≥99.0% (dried material); ≥99.5%; 0.9-1.1% (alkalimetric); 15.0% water basis
• 浓度: ~1.3% in H2O; 1 wt. % in H2O; 1.3% in H2O (saturated); 100 μg/mL in acetonitrile
• 级别: for microscopy (Hist., Fixing agent); PESTANAL®, analytical standard; puriss. p.a.; purum; purum p.a.; ReagentPlus®; SAJ special grade
• 燃烧残渣: ≤0.02% (as SO4)
• 杂质: ≥40% water; heavy metals (as Pb), in accordance
• 痕量阳离子: Ca: ≤20 mg/kg; Ca: ≤30 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: ≤100 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤300 mg/kg; sulfate (SO42-): ≤500 mg/kg
• 其他组分: ~40% water as stabilizer; 35% water
• 品质说明: moistened with ≥40% water; moistened with water; moistened with water (H2O ~40%)
• 线性分子式: (O2N)3C6H2OH

详细说明

DrugBank - DB03651

Drug information: experimental

Sigma Aldrich - P6744

Application
For use as a colorimetric reagent in creatinine determination assay.
For use as a general cytoplasmic stain, connective tissue fiber stain, and as a fixative for tissues.
包装
1 gal in poly bottle

Sigma Aldrich - 197378

包装
1 kg in poly bottle
100, 500 g in poly bottle

Sigma Aldrich - 239801

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
包装
10, 50 g in poly bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 74069

Caution
储存中水会沉积

Sigma Aldrich - 46209

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

Sigma Aldrich - 80456

Caution
saturated solution, precipitate or colloid formation possible

Sigma Aldrich - 319287

包装
500 mL in glass bottle

Sigma Aldrich - 80450

Caution
静置时水会分层

Sigma Aldrich - 36011

Caution
Precipitation eventually caused by low temperature may be dissolved simply by a waterbath at ~40°C.