2-甲基-3-硝基苯甲醇的制备及单晶结构  

Synthesize and Crystal Structure of 2-Methyl-3-Nitrobenzyl Methanol

作　　者：陈优生[1] 王希[1] 

机构地区：[1]广东食品药品职业学院制药工程学院,广东广州510520

出　　处：《广州化学》2018年第1期46-50,共5页Guangzhou Chemistry

基　　金：广东省应用植物学重点实验室开放课题(AB2016012)

摘　　要：以邻二甲苯为原料,通过硝化、氧化、水解和还原反应得到2-甲基-3-硝基苯甲醇,将其培养得其单晶后用X-射线衍射表征。2-甲基-3-硝基苯甲醇分子式C_8H_9NO_3,晶体属单斜晶系,空间群为P2_1/n,Mr=167.16,晶胞参数:a=13.601(3)?,b=7.8650(16)?,c=15.433(3)?,β=92.73(3)o,V=1 649.0(6)?~3,计算晶胞密度为1.347 mg/m^3,Z=8,R=0.061,ωR=0.189。两个分子通过氢键连接在一起,两个芳香环形成83.29(3)o的二面角。2-Methyl-3-nitrobenzyl methanol compound was prepared from o-xylene by nitration, oxidation, hydrolysis and reduction. The compound structure was confirmed with X-ray diffraction method. The crystal crystallize in monmclinic system, space group P2 1/n with C8H9NO3, Mr = 167.16, cell parameters： a = 13.601 （3）°, b=7.865 0（16）A, c=15.433（3）A, β=92.73（3）°, V=1 649.0（6）A3, Dx=1.347 Mg/m3, Z=8, R=0.061, ωR= 0.189o In the crystal structure, hydrogen bonds link the molecules into chains. There are two molecules in the asymmetric unit with a dihedral angle of 83.29（3）° between their aromatic rings.

关 键 词：2-甲基-3-硝基苯甲醇 单晶 晶体结构 

分 类 号：R972[医药卫生—药品]