1-(bromomethyl)-2-nitrobenzene

• ChemBase编号: 70087
• 分子式: C7H6BrNO2
• 平均质量: 216.03204
• 单一同位素质量: 214.95819044
• SMILES: C(c1c(cccc1)[N+](=O)[O-])Br
• Canonical SMILES: BrCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
• InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(bromomethyl)-2-nitrobenzene
• IUPAC传统名: 1-(bromomethyl)-2-nitrobenzene
• 别名: 2-硝基苯甲基溴; α-溴-2-硝基甲苯; 2-硝基苄溴; 1-(Bromomethyl)-2-nitrobenzene; alpha-Bromo-2-nitrotoluene; 2-Nitrobenzyl bromide; α-Bromo-2-nitrotoluene; 2-Nitrobenzyl bromide

登记号

• CAS号: 3958-60-9
• EC号: 223-558-9
• MDL号: MFCD00007184
• Beilstein号: 638991
• PubChem SID: 24846780; 24886517; 162035812
• PubChem CID: 77569

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6859674
• LogD (pH = 7.4): 2.6859674
• Log P: 2.6859674
• 摩尔折射率: 45.2289 cm^3
• 极化性: 16.89195 Å^3
• 极化表面积: 43.14 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

• 熔点: 44-46 °C(lit.); 45-47 °C; 45-48°C
• 闪点: >110°C(230°F); 110 °C; 230 °F

安全信息

• 保存注意事项: Corrosive/Irritant; IRRITANT
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34; 5-34-43
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H317
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 95+%; 98%; 98+%
• 级别: purum
• 线性分子式: O2NC6H4CH2Br

详细说明

Sigma Aldrich - 107794

包装
5, 10, 25 g in glass bottle

参考文献

• Photosensitive protecting reagent for alcohols, acids, phenols etc: J. Am. Chem. Soc., 91, 5694 (1969); J. Org. Chem., 37, 2281, 2285 (1972); Compare 4,5-Dimethoxy-2-nitrobenzyl alcohol, L00719. Has also been recommended for the protection of the imidazole function in histidine containing peptides: J. Am. Chem. Soc., 97, 440 (1975). See Appendix 6. It has been investigated as a photocleavable protecting group for various N-heterocycles: Tetrahedron Lett., 39, 359 (1998). For reviews of photoremovable groups in organic synthesis, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987).