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2,4-二甲基硝基苯 | 89-87-2

2,4-二甲基硝基苯
2,4-dimethyl-1-nitrobenzene
89-87-2
C8H9NO2
151.162562131882
6991
管制类
名称和标识符
MDL MFCD00007169
InChIKey BBUPBICWUURTNP-UHFFFAOYSA-N
Inchi 1S/C8H9NO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5H,1-2H3
SMILES [O-][N+](C1C(C)=CC(C)=CC=1)=O
BRN 1865656
别名信息
- 中文别名 -
  • 2,4-二甲基硝基苯
  • 4-硝基间二甲苯
  • 2,4-二甲基-1-硝基苯
  • 1,3-二甲基-4-硝基苯
  • 2,4-二甲苯硝基
  • 4-硝基-1,3-二甲苯
  • 4-硝基二甲苯
- 英文别名 -
  • 1,3-Dimethyl-4-nitrobenzene
  • 1,3-Dimethyl-4-nitrobenzene~2,4-Dimethylnitrobenzene
  • 4-Nitro-1,3-Dimethylbenzene
  • Nitromxylene
  • 2,4-Dimethy Nitrobenzene
  • 2,4-Dimethylnitrobenzene
  • 2,4-Dimethyl-1-nitrobenzene
  • 4-Nitro-m-xylene
  • NCGC00259772-01
  • 4-nitro-m-xylen
  • MFCD00007169
  • CHEMBL3182934
  • 1-Nitro-2,4-dimethylbenzene
  • Q27268162
  • NSC 50661
  • 2,4-dimethyl-1-nitro-benzene
  • DIMETHYL-4-NITROBENZENE, 1,3-
  • NCGC00257013-01
  • D97739
  • NCGC00091290-01
  • m-Xylene, 4-nitro-
  • NSC50661
  • AC-7422
  • NSC-50661
  • 2,4-Dimethyl-1-nitrobenzene, 98%
  • 7EM84EUE05
  • NCGC00091290-03
  • 2,4-dimethyinitrobenzene
  • 89-87-2
  • SCHEMBL557939
  • 4-nitro-m-xylol
  • NCGC00091290-02
  • EN300-105622
  • 4-Nitro-1,3-xylene
  • DTXCID605135
  • Benzene,4-dimethyl-1-nitro-
  • CAS-89-87-2
  • CCRIS 3120
  • AKOS015833322
  • DTXSID2025135
  • BS-18969
  • 4-Nitro-1,3-dimethylbenzene
  • EINECS 201-947-4
  • 2,4-Di Methyl Nitro Benzene
  • UNII-7EM84EUE05
  • 4-NITRO-M-XYLENE
  • LS-1902
  • D0272
  • FT-0619241
  • W-100354
  • Benzene, 2,4-dimethyl-1-nitro-
  • Tox21_303215
  • EC 201-947-4
  • Tox21_202223
  • 2,4-Dimethyl-1-nitrobenzene (ACI)
  • m-Xylene, 4-nitro- (6CI, 7CI, 8CI)
物化性质
实验特性
LogP 2.73480
PSA 45.82000
折射率 n20/D 1.549(lit.)
水溶性 133 mg/L (20 ºC)
沸点 245°C
熔点 7-9 °C (lit.)
闪点 华氏:219.2 °F
摄氏:104 °C
颜色与性状 黄色液体[1]
稳定性 Stable. Incompatible with strong bases, strong oxidizing agents.
溶解性 不溶于水,溶于乙醇、乙醚。[7]
密度 1.117 g/mL at 25 °C(lit.)
计算特性
精确分子量 151.06300
氢键供体数量 0
氢键受体数量 0
可旋转化学键数量 1
同位素质量 151.063
重原子数量 11
复杂度 153
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP)
互变异构体数量
表面电荷 0
拓扑分子极性表面积 45.8A^2
国际标准相关数据
EINECS 201-947-4
海关数据
海关编码 29042000
海关数据

中国海关编码:

2904209090

概述:

2904209090 其他仅含硝基或亚硝基的衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%

申报要素:

品名, 成分含量, 用途

Summary:

2904209090 derivatives containing only nitro or only nitroso groups。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Dinitro-5,5-Dimethylhydantoin: An Arene Nitration Reagent
Jia, Fuqiang; Li, Ao; Hu, Xiangdong, Organic Letters, 2023, 25(25), 4605-4609

合成路线:1 步

反应条件:
参考文献:
Lanthanide(III) nitrobenzenesulfonates as new nitration catalysts: The role of the metal and of the counterion in the catalytic efficiency
Parac-Vogt, Tatjana N.; et al, European Journal of Organic Chemistry, 2004, (22), 4560-4566

合成路线:1 步

反应条件:
参考文献:
The rearrangement of aromatic nitro compounds. Part 3. The mechanism of rearrangement of nitrated hydrocarbons in trifluoromethanesulfonic acid
Bullen, John V.; Ridd, John H.; Sabek, Omaima, Journal of the Chemical Society, 1990, (10), 1681-5

合成路线:1 步

反应条件:
参考文献:
Al(H2PO4)3. An efficient catalyst for nitration of organic compounds with nitric acid
Bharadwaj, Saitanya K.; Hussain, Sahid; Kar, Manoranjan; Chaudhuri, Mihir K., Catalysis Communications, 2008, 9(5), 919-923

合成路线:1 步

反应条件:
参考文献:
Selective nitration of aromatic compounds with bismuth subnitrate and thionyl chloride
Muathen, Hussni A., Molecules, 2003, 8(7), 593-598

合成路线:1 步

反应条件:
参考文献:
Thermal and Photochemical Nitration of Aromatic Hydrocarbons with Nitrogen Dioxide
Bosch, E.; Kochi, J. K., Journal of Organic Chemistry, 1994, 59(12), 3314-25

合成路线:1 步

反应条件:
参考文献:
Supported bismuth(III) nitrate on silica sulfuric acid as useful reagent for nitration of aromatic compounds under solvent-free conditions
Hajipour, A. R.; Zarei, A.; Ruoho, A. E., Russian Journal of Organic Chemistry, 2005, 41(10), 1493-1495

合成路线:1 步

反应条件:
参考文献:
Studies on nitration of aromatic compounds. V. Nitration of m-xylene with nitric acid in the presence of a liquid mixture of m-benzenedisulfonic acid and phosphoric acid
Kameo, Takashi; Manabe, Osamu, Nippon Kagaku Kaishi, 1977, (5), 691-4

合成路线:1 步

参考文献:
Synthetic methods and reactions; 49. Perfluorinated resinsulfonic acid (Nafion-H) catalyzed nitration of aromatic compounds with butyl nitrate
Olah, George A.; Narang, Subhash C., Synthesis, 1978, (9), 690-1

合成路线:1 步

反应条件:
参考文献:
Selective oxidation of aromatic amines to nitro derivatives using potassium iodide-tert-butyl hydroperoxide catalytic system
Reddy, K. Rajender; Maheswari, C. Uma; Venkateshwar, M.; Kantam, M. Lakshmi, Advanced Synthesis & Catalysis, 2009, 351, 93-96

合成路线:1 步

反应条件:
参考文献:
Acid phosphate-impregnated titania-catalyzed nitration of aromatic compounds with nitric acid
Bharadwaj, Saitanya K.; Hussain, Sahid; Kar, Manoranjan; Chaudhuri, Mihir K., Applied Catalysis, 2008, 343(1-2), 62-67

合成路线:1 步

反应条件:
参考文献:
Synthesis of 4-fluoro-3-methylbenzoic acid via selective oxidation with nitric acid
Lin, Yuan-bin; Liu, Xiang-heng, Xiangtan Daxue Ziran Kexue Xuebao, 2010, 32(4), 74-77

合成路线:1 步

参考文献:
Studies on nitration of aromatic compounds. VI. Nitration of substituted benzenes with nitric acid in the presence of ion-exchange resins
Kameo, Takashi; Hirashima, Tsuneaki; Manabe, Osamu, Nippon Kagaku Kaishi, 1983, (3), 414-19

合成路线:1 步

反应条件:
参考文献:
Substitution reactions which proceed via radical anion intermediates. 34. Electron-transfer substitution reactions: facilitation by the cyano group
Kornblum, Nathan; Fifolt, Michael J., Tetrahedron, 1989, 45(5), 1311-22

合成路线:1 步

反应条件:
参考文献:
Nitroacetylene equivalents. Preparation and cycloadditions of 2-phenylsulfinyl-1-nitroalkenes
Jung, Michael E.; Grove, David D., Journal of the Chemical Society, 1987, (10), 753-5

合成路线:1 步

反应条件:
参考文献:
Ethylammonium Nitrate (EAN)/Tf2O and EAN/TFAA: Ionic Liquid Based Systems for Aromatic Nitration
Aridoss, Gopalakrishnan; et al, Journal of Organic Chemistry, 2011, 76(19), 8088-8094

合成路线:1 步

反应条件:
参考文献:
Preparation, catalytic performance and theoretical study of porous sulfated binary metal oxides shell (SO42-/M1xOy-M2xOy) using pollen grain templates
Wang, Peng cheng; et al, Catalysis Communications, 2013, 39, 90-95

合成路线:1 步

反应条件:
参考文献:
Preparation of heteropoly acid based amphiphilic salts supported by nano oxides and their catalytic performance in the nitration of aromatics
Wang, Peng-cheng; Yao, Kai; Lu, Ming, RSC Advances, 2013, 3(7), 2197-2202

合成路线:1 步

反应条件:
参考文献:
Regioselective Nitration of m-Xylene Catalyzed by Zeolite Catalyst
Dong, Xiongzi; Peng, Xinhua, Australian Journal of Chemistry, 2015, 68(7), 1122-1128

合成路线:1 步

反应条件:
参考文献:
Phosphonium ionic liquids as solvents for nitration reactions of arenes
Powell, Bethany D.; Powell, Gregory L.; Reeves, Perry C., Letters in Organic Chemistry, 2005, 2(6), 550-553

合成路线:1 步

反应条件:
参考文献:
Bis(dealkoxycarbonylation) of nitroarylmalonates: a facile entry to alkylated nitro aromatics
Gurjar, Mukund; Reddy, Dandepally Srinivasa; Murugaiah, Andappan; Murugaiah, Subbaiah, Synthesis, 2000, (12), 1659-1661

合成路线:1 步

反应条件:
参考文献:
Perfluorinated rare earth metals catalyzed nitration of aromatic compounds
Shi, Min; et al, Journal of Fluorine Chemistry, 2002, 113(2), 207-209

合成路线:1 步

反应条件:
参考文献:
Regioselective nitration of aromatics under phase-transfer catalysis conditions
Wang, Peng-Cheng; et al, Catalysis Communications, 2011, 14(1), 42-47

合成路线:1 步

反应条件:
参考文献:
Indium triflate as a recyclable catalyst for the nitration of aromatic compounds without a halogenated solvent
Yin, Wan-Po; et al, Journal of Chemical Research, 2006, (9), 549-551

合成路线:1 步

反应条件:
参考文献:
Regioselective Nitration of m-Xylene Catalyzed by Zeolite Catalyst
Dong, Xiongzi; et al, Australian Journal of Chemistry, 2015, 68(7), 1122-1128

合成路线:1 步

反应条件:
参考文献:
Regioselective Nitration of Aromatics with Nanomagnetic Solid Superacid SO42-/ZrO2-MxOy-Fe3O4 and Its Theoretical Studies
Wang, Peng Cheng; et al, ChemPlusChem, 2013, 78(4), 310-317
相关文献
  • 1. Kinetics and mechanism of nitrosation of toluene, o-xylene, and m-xylene in trifluoroacetic acid, or in acetic–sulfuric acid mixtures, under nitric oxide
    John H. Atherton,Roy B. Moodie,Darren R. Noble J. Chem. Soc. Perkin Trans. 2 1999 699
  • 2. Rational synthesis and dimensionality tuning of MOFs from preorganized heterometallic molecular complexes
    Aleksandr A. Sapianik,Mikhail A. Kiskin,Konstantin A. Kovalenko,Denis G. Samsonenko,Danil N. Dybtsev,Nathalie Audebrand,Yaguang Sun,Vladimir P. Fedin Dalton Trans. 2019 48 3676
  • 3. Electrophilic aromatic substitution. Part 27. Chemical selectivities disguised by mass diffusion. Part 6. The kinetics of nitration in aqueous sulphuric acid of durene (1,2,4,5-tetramethylbenzene), nitrodurene, and nitroprehnitene (nitro-1,2,3,4-tetramethylbenzene). A comparison of the rates of nitration of methylnitrobenzenes in aqueous sulphuric acid with the corresponding rates from mixing–disguised nitrations with nitronium hexafluorophosphate in nitromethane based on a theoretical mixing–reaction model
    Ajay K. Manglik,Roy B. Moodie,Kenneth Schofield,Erol Dedeoglu,Andreas Dutly,Paul Rys J. Chem. Soc. Perkin Trans. 2 1981 1358
  • 4. Organic chemistry
    J. Chem. Soc. Abstr. 1906 90 A1
  • 5. The rearrangement of aromatic nitro-compounds in strongly acidic media
    Peter Barrow,John V. Bullen,Andrea Dent,Timothy Murphy,John H. Ridd,Omaima Sabek J. Chem. Soc. Chem. Commun. 1986 1649
  • 6. The rearrangement of aromatic nitro compounds. Part 3. The mechanism of rearrangement of nitrated hydrocarbons in trifluoromethanesulphonic acid
    John V. Bullen,John H. Ridd,Omaima Sabek J. Chem. Soc. Perkin Trans. 2 1990 1681
  • 7. Organic chemistry
    J. Chem. Soc. Abstr. 1901 80 A577
  • 8. Notes
    J. W. Cook,Leon Hunter,R. Schoental,A. Audsley,F. R. Goss,G. Baddeley,W. R. Boon,G. R. Clemo,H. Koeing,D. H. R. Barton,G. A. Schmeidler,Herbert H. Hodgson,John Ratcliffe J. Chem. Soc. 1949 S228
  • 9. 459. Purpurogallin. Part VIII. Nitration and nitrosation of β-methyltropolone
    Robert D. Haworth,Phillip R. Jefferies J. Chem. Soc. 1951 2067
  • 10. 459. Purpurogallin. Part VIII. Nitration and nitrosation of β-methyltropolone
    Robert D. Haworth,Phillip R. Jefferies J. Chem. Soc. 1951 2067
专业数据库参考
PubChemId 6991
参考资料
Reaxys RN 1865656
Beilstein 5,378
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