2-nitrobenzaldehyde

• ChemBase编号: 70253
• 分子式: C7H5NO3
• 平均质量: 151.1195
• 单一同位素质量: 151.02694303
• SMILES: C(=O)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
• InChIKey: CMWKITSNTDAEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-nitrobenzaldehyde
• IUPAC传统名: 2-nitrobenzaldehyde
• 别名: 2-硝基苯甲醛; 2-Nitrobenzaldehyde 98%; Nitrobenzaldehyde; ortho-nitrobenzaldehyde; o-nitrobenzaldehyde; 2-Nitrobenzaldehyde; 2-Nitrobenzaldehyde; o-NITROBENZALDEHYDE; 2-Nitrobenzaldehyde; o-Nitrobenzaldehyde; 1-Formyl-2-nitrobenzene; 2-Formyl-3-nitrobenzene; NSC 5713; 2-Nitrobenzenecarboxaldehyde; 2-NBA

登记号

• CAS号: 552-89-6
• EC号: 209-025-3
• MDL号: MFCD00007132
• Beilstein号: 742624
• 默克索引号: 146587
• PubChem SID: 24897457; 24886449; 162035976
• PubChem CID: 11101
• CHEMBL: 166559
• Chemspider ID: 10630
• 维基百科标题: 2-Nitrobenzaldehyde

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6257323
• LogD (pH = 7.4): 1.6257323
• Log P: 1.6257323
• 摩尔折射率: 38.9625 cm^3
• 极化性: 14.142543 Å^3
• 极化表面积: 60.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Insoluble in water
• 外观: Pale yellow crystalline powder
• 熔点: 42-44 °C(lit.); 42-46°C; 43°C; 43-46°C
• 沸点: 152°C; 153 °C/23 mmHg(lit.); 153°C/23mm; 153°C/23mm
• 闪点: >110°C; >110°C(230°F); 113 °C; 235.4 °F

安全信息

• 保存条件: 0°C, Desiccate
• 保存注意事项: Air & Light Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT
• RTECS编号: CU7300000
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:36/37/38; R36 R37 R38 R41
• 安全公开号: 26; 26-36/37-60; S:20-25-26-37/39; S26 S28
• TSCA收录: false; 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• 主要危害: Harmful, Potentially mutagenic
• NFPA704:
  

  1

  2

  0
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ~99%; ≥99.0%; ≥99.0% (HPLC); 95+%; 97%; 98%; 98+%
• 燃烧残渣: ≤0.1% (as SO4)
• 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: ≤20 mg/kg; K: ≤50 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤10 mg/kg; Pb: ≤30 mg/kg; Zn: ≤20 mg/kg
• 痕量阴离子: chloride (Cl-): ≤100 mg/kg; sulfate (SO42-): ≤100 mg/kg
• 品质说明: for the determination of methyl ketones
• 线性分子式: O2NC6H4CHO

详细说明

MP Biomedicals - 02155847

(2-Nitrobenzaldehyde) Purity: ~99% Light yellow crystals.

Sigma Aldrich - N10802

包装
2, 25, 100 g in glass bottle

Toronto Research Chemicals - N492125

2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protec

参考文献

• Gravel, D. et al.: Can. J. Chem., 61, 400 (1983)
• Sebej, P. et al.: J. Org. Chem., 74, 8647 (1983)
• Das, A. et al.: J. Ind. Che,. Soc., 49, 993 (1983)
• For reduction with FeSO₄ to the unstable 2-aminobenzaldehyde, see: Org. Synth. Coll., 3, 56 (1955).
• The nitro group can be displaced by nucleophiles. Thus, tert-butanethiol gives 2-tert-butylthiobenzaldehyde, a useful intermediate for thiocoumarins and other sulfur-containing heterocycles: Synthesis, 56 (1978).