nitrobenzene

• ChemBase编号: 104420
• 分子式: C6H5NO2
• 平均质量: 123.1094
• 单一同位素质量: 123.03202841
• SMILES: [O-][N+](=O)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1
• InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
• InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: nitrobenzene
• IUPAC传统名: nitro-benzene; nitrobenzeen
• 别名: 硝基苯; Nitrobenzene; 1-nitrobenzene; NITROBENZENE; Nitrobenzol; Oil of mirbane

登记号

• CAS号: 98-95-3
• EC号: 202-716-0
• MDL号: MFCD00007043
• Beilstein号: 507540
• 默克索引号: 146588
• PubChem SID: 24897460; 24872079; 162093039; 24886279; 24845798; 24855204
• PubChem CID: 7416
• CHEBI ID: 27798
• CHEMBL: 15750
• Chemspider ID: 7138
• KEGG ID: C06813
• 美国药典/FDA物质标识码: E57JCN6SSY
• 维基百科标题: Nitrobenzene

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9132301
• LogD (pH = 7.4): 1.9132301
• Log P: 1.9132301
• 摩尔折射率: 32.3785 cm^3
• 极化性: 12.201269 Å^3
• 极化表面积: 43.14 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.19 g/100 ml at 20 °C in water
• 外观: yellowish liquid
• 熔点: 5.6 - 5.8 °C; 5.7 °C; 5-6 °C(lit.); 5-6°C
• 沸点: 210.9 °C; 210-211 °C(lit.); 210-212°C; ca. 210 °C at 1013 hPa
• 闪点: 190.4 °F; 87°C(188°F); 88 °C (DIN 51758); 88 °C
• 自燃点: 480 °C (DIN 51794); 525 °C; 899 °F
• 密度: 1.196; 1.196 g/mL at 25 °C(lit.); 1.199 g/cm^3; 1.2 g/cm^3 at 20 °C
• 折射率: 1.5520; n20/D 1.551(lit.); n20/D 1.552
• 蒸汽压: .26 hPa at 20 °C; 0.15 mmHg ( 20 °C); 50 mmHg ( 120 °C)
• 蒸汽密度: 4.2 (vs air); 4.25 (air = 1)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: DA6475000
• 欧盟危险性物质标志: Carc. Cat. 3; Dangerous for the environment (N); Flammable(F); 环境危害性(Nature polluting) (N); Repr. Cat. 3; 有毒(Toxic) (T); Toxic (T)
• 联合国危险货物编号: 1662; UN1662
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 2X
• 危险公开号: 23/24/25-40-48/23/24-51/53-62; 23/24/25-40-48/24/25-62-51/53; R:23/24/25-40-48/23/24-51/53-62; R10, R23/24/25, R40,; Rlink#R48/23/24, R51/53, R62
• 安全公开号: 28-36/37-45-61; S:28-45-61-36/37; S1/2, S28, S36/37,; S45, S61
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 152
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• NFPA704:
  

  3

  2

  1
• 爆炸极限: 40 %
• GHS危险声明: H300-H310-H330-H372-H351-H361-H227-H401-H411; H301-H311-H331-H351-H361f-H372-H411
• GHS警示性声明: P210-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1662 6.1/PG 2

产品相关信息

• 纯度: ≥99.0%; ≥99.0% (GC); ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 99%
• 级别: ACS reagent; analytical standard; analytical standard, for environmental analysis; JIS special grade; PESTANAL®, analytical standard; puriss. p.a.; purum; ReagentPlus®; SAJ first grade
• 包装: ampule of 1000 mg
• 蒸发残渣: ≤0.005%
• 杂质: ≤0.0005 meq/g water-soluble titr. acid; ≤0.003% free acid (as HNO3)
• 痕量阳离子: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.5 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• 痕量阴离子: chloride (Cl-): ≤5 mg/kg; chloride (Cl-): ≤5 ppm
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C6H5NO2

详细说明

MP Biomedicals - 02155851

Purity: 99% Yellow liquid 1 ml = approx. 1.2 g

Sigma Aldrich - 06084

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

Sigma Aldrich - N10950

包装
1, 4 L in glass bottle
18 L in steel drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 252379

包装
1, 2 L in glass bottle
25, 100, 500 mL in glass bottle

参考文献

• For selective reduction to phenylhydroxylamine with hydrazine hydrate in the presence of rhodium, see: Org. Synth. Coll., 8, 16 (1993).
• Commonly used, high dielectric constant solvent, e.g. in Friedel-Crafts reactions. CAUTION! Exothermic reactions can occur with aluminum chloride.
• Electrophilic iodination of the deactivated ring has been effected with N-Iodosuccinimide, A14320, in triflic acid: J. Org. Chem., 58, 3194 (1993).