Basic Description

Synonyms	3-Nitrotoluene \| 1-Methyl-3-nitrobenzene \| m-Nitrotoluene \| 99-08-1 \| 3-Nitrotoluol \| Benzene, 1-methyl-3-nitro- \| m-Methylnitrobenzene \| Toluene, m-nitro- \| 3-Methylnitrobenzene \| Nitrotoluene, m- \| 3-Nitrotoluene, 99% \| 3-Methyl-1-nitrobenzene \| 1-methyl-3-nitro-benzene \| CHEMBL
Specifications & Purity	GR, ≥99%
Shipped In	Normal
Grade	GR

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Nitrobenzenes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
External Descriptors	a small molecule
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488180423
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180423
IUPAC Name	1-methyl-3-nitrobenzene
INCHI	InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey	QZYHIOPPLUPUJF-UHFFFAOYSA-N
Smiles	CC1=CC(=CC=C1)[N+](=O)[O-]
Isomeric SMILES	CC1=CC(=CC=C1)[N+](=O)[O-]
WGK Germany	2
RTECS	XT2975000
UN Number	1664
Packing Group	II
Molecular Weight	137.14
Beilstein	1906910
Reaxy-Rn	1906910
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906910&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

9 results found

Lot Number	Certificate Type	Date	Item
F2130269	Certificate of Analysis	Apr 08, 2025	N105608
F2130303	Certificate of Analysis	Apr 08, 2025	N105608
B2429382	Certificate of Analysis	Mar 25, 2024	N105608
B2429383	Certificate of Analysis	Mar 25, 2024	N105608
B2429384	Certificate of Analysis	Mar 25, 2024	N105608
B2429385	Certificate of Analysis	Mar 25, 2024	N105608
B2327421	Certificate of Analysis	Feb 15, 2023	N105608
B2327412	Certificate of Analysis	Feb 15, 2023	N105608
B2327413	Certificate of Analysis	Feb 15, 2023	N105608

Chemical and Physical Properties

Freezing Point(°C)	16 °C
Refractive Index	1.54
Flash Point(°F)	208 °F
Flash Point(°C)	98 °C
Boil Point(°C)	232°C
Melt Point(°C)	16 °C
Molecular Weight	137.140 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	137.048 Da
Monoisotopic Mass	137.048 Da
Topological Polar Surface Area	45.800 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	130.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Song Jing, Cui Yongjin, Wang Yujun, Wang Kai, Deng Jian, Luo Guangsheng. (2023) Accurate determination of the kinetics of toluene nitration in a liquid–liquid microflow system. Journal of Flow Chemistry, 13 (3): (311-323).
2. Jiale Wu, Liguo Wang, Shuang Xu, Yan Cao, Ziqiang Han, Huiquan Li. (2023) Sequential hydrogenation of nitroaromatics to alicyclic amines via highly-dispersed Ru–Pd nanoparticles anchored on air-exfoliated C3N4 nanosheets. RSC Advances, 13 (3): (2024-2035).
3. Guo Pan, Zhan Yuzhong, Yang Yanliang, Lu Tianliang. (2022) Preparation of COFs Supported Pd as an Efficient Catalyst for the Hydrogenation of Aromatic Nitro. CATALYSIS LETTERS, 152 (12): (3725-3732).
4. Hongbo Yu, Chunzheng Wu, Shiwei Wang, Tong Li, Hongfeng Yin. (2021) Transition Metal Oxide-Modified Ir Nanoparticles Supported on SBA-15 Silica for Selective Hydrogenation of Substituted Nitroaromatics. ACS Applied Nano Materials, 4 (7): (7213–7220).
5. Binbin Feng, Qionghao Xu, Xiaoxue Wu, Chunlin Ye, Yanghe Fu, De-Li Chen, Fumin Zhang, Weidong Zhu. (2021) MOF-derived N-doped carbon composites embedded with Fe/Fe3C nanoparticles as highly chemoselective and stable catalysts for catalytic transfer hydrogenation of nitroarenes. APPLIED SURFACE SCIENCE, 557 (149837).
6. Xiaoliang Ren, Shufang Wang, Xiaoshu Ding, Dongsheng Zhang, Yanji Wang. (2021) Preparation and catalytic performance of active metal sintered membrane reactor anchored with Pt atoms. RSC Advances, 11 (5): (2848-2853).
7. Zhang Qianchun, Liang Junyi, Zhao Li, Wang Yan, Zheng Yuguo, Wu Yun, Jiang Li. (2020) Synthesis of Novel Fluorescent Carbon Quantum Dots From Rosa roxburghii for Rapid and Highly Selective Detection of o-nitrophenol and Cellular Imaging. Frontiers in Chemistry, 8
8. Xuexi Chen, Jiahui Shen, Mei Wan, Ming Gao, Lina Yue. (2020) Comparative study on flame retardancy of multiple solid super acids-containing epoxy resin composites. Materials Today Communications, 25 (101436).
9. Qiuyang Zhang, Caiyun Xu, Hongfeng Yin, Shenghu Zhou. (2019) Enhanced Catalytic Hydrogenation Performance of Rh-Co2O3 Heteroaggregate Nanostructures by in Situ Transformation of Rh@Co Core–Shell Nanoparticles. ACS Omega, 4 (24): (20829–20837).
10. Jingyun Huang, Bo Yang, Jinian Shu, Zuojian Zhang, Zhen Li, Kui Jiang. (2019) Kinetic Understanding of the Ultrahigh Ionization Efficiencies (up to 28%) of Excited-State CH2Cl2-Induced Associative Ionization: A Case Study with Nitro Compounds. ANALYTICAL CHEMISTRY, 91 (9): (5605–5612).
11. Hongbo Yu, Weiqiang Tang, Kaijie Li, Shuangliang Zhao, Hongfeng Yin, Shenghu Zhou. (2019) Enhanced Catalytic Performance for Hydrogenation of Substituted Nitroaromatics over Ir-Based Bimetallic Nanocatalysts. ACS Applied Materials & Interfaces, 11 (7): (6958–6969).
12. YaoYao Qu, Guojuan Ren, Liying Yu, Baoya Zhu, Fang Chai, Lihua Chen. (2019) The carbon dots as colorimetric and fluorescent dual-readout probe for 2-nitrophenol and 4-nitrophenol detection. JOURNAL OF LUMINESCENCE, 207 (589).
13. Dongxing Zhen, Gaohong He, Xinlong Xu, Xiaoming Yan, Naixu Du, Xue Gong, Tiantian Li, Yan Dai, Xuemei Wu. (2018) Simultaneous enhancement of proton conductivity and methanol resistance of sulfonated poly(phthalazinone ether sulfone ketone)/superacid sulfated zirconia composite membranes for direct methanol fuel cells. JOURNAL OF APPLIED POLYMER SCIENCE, 135 (42): (46758).
14. Shiqiao Wang, Guohan Sun, Zuanguang Chen, Yawen Liang, Qing Zhou, Yufang Pan, Haiyun Zhai. (2018) Constructing a novel composite of molecularly imprinted polymer-coated AuNPs electrochemical sensor for the determination of 3-nitrotyrosine. ELECTROCHIMICA ACTA, 259 (893).
15. Weijun Kong, Xiaoning Zhao, Qiuju Zhu, Lingfeng Gao, Hua Cui. (2017) Highly Chemiluminescent Magnetic Beads for Label-Free Sensing of 2,4,6-Trinitrotoluene. ANALYTICAL CHEMISTRY, 89 (13): (7145–7151).
16. Miaomiao Liu, Weiqiang Tang, Zhaohui Xie, Hongbo Yu, Hongfeng Yin, Yisheng Xu, Shuangliang Zhao, Shenghu Zhou. (2017) Design of Highly Efficient Pt-SnO2 Hydrogenation Nanocatalysts using Pt@Sn Core–Shell Nanoparticles. ACS Catalysis, 7 (3): (1583–1591).
17. Ying Duan, Min Zheng, Dongmi Li, Dongsheng Deng, Cuicui Wu, Yanliang Yang. (2017) Synthesis of Pd/SBA-15 catalyst employing surface-bonded vinyl as a reductant and its application in the hydrogenation of nitroarenes. RSC Advances, 7 (6): (3443-3449).
18. Fei Qu, Ping Chen, Shuyun Zhu, Jinmao You. (2017) High selectivity of colorimetric detection of p-nitrophenol based on Ag nanoclusters. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 171 (449).
19. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu. (2016) Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers. JOURNAL OF CHROMATOGRAPHY A, 1460 (173).
20. Zhang Diming, Zhang Qian, Lu Yanli, Yao Yao, Li Shuang, Jiang Jing, Liu Gang Logan, Liu Qingjun. (2016) Peptide Functionalized Nanoplasmonic Sensor for Explosive Detection. Nano-Micro Letters, 8 (1): (36-43).
21. Kun Zhang, Ji Ji, Yixin Li, Baohong Liu. (2014) Interfacial Self-Assembled Functional Nanoparticle Array: A Facile Surface-Enhanced Raman Scattering Sensor for Specific Detection of Trace Analytes. ANALYTICAL CHEMISTRY, 86 (13): (6660–6665).
22. Yufen Wang, Yantao Wang, Yongqing Ma, Asma Mohmmad Elsharif, Chen Zhang, Weiran Yang, Christophe Len. (2024) A transition-metal-free catalytic reduction of benzylic alcohols and alkenes and N-formylation of nitroarenes mediated by iodide ions and formic acid. NEW JOURNAL OF CHEMISTRY,
23. Kefa Sheng, Hongyu Xia, Jianping Ge. (2024) Highly dispersed Pd nanoparticles supported by magnetically separable Fe3O4@ SiO2 nanotube for catalytic hydrogenation of nitroaromatics. JOURNAL OF COLLOID AND INTERFACE SCIENCE, 676 (763).
24. Yaqi Qu, Hualiang An, Xinqiang Zhao, Yanji Wang. (2024) Insight into the roles of HEPES and ethanol in one-pot preparation of ZrO2@Pt catalyst for efficient selective hydrogenation of nitrobenzene. CHEMICAL ENGINEERING JOURNAL, 496 (153949).
25. Mingyuan Jian, Kecan Dou, Deqiong Xie, Gaomei Tu, Weidong Zhu, Fumin Zhang. (2024) Synthesis of MXene supported Co nanoparticle catalyst for efficient catalytic transfer hydrogenation of nitro compounds with formic acid. NEW JOURNAL OF CHEMISTRY,

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SKU	Size	Availability	Price	Qty
N105608-100ml	100ml	10	$32.90
N105608-500ml	500ml	2	$105.90

m-Nitrotoluene - Guaranteed Reagent,99.0%, high purity , CAS No.99-08-1