3-Nitrobenzoic acid - ≥99% , CAS No.121-92-6

CAS: 121-92-6 Cat. No.: N110568 Molecular Weight: 167.12 Beilstein Registry Number: 908644 EC Number: 204-508-5

GRADE & PURITY ≥99%

Synonyms

m-Nitrobenzenecarboxylic acid | m-Nitrobenzoic acid | M-CARBOXYNITROBENZENE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

m-Nitrobenzenecarboxylic acid | m-Nitrobenzoic acid | M-CARBOXYNITROBENZENE

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180818
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180818
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 3-nitrobenzoic acid
• InChIKey: AFPHTEQTJZKQAQ-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
• WGK Germany: 2
• RTECS: DH5000000
• Molecular Weight: 167.12
• Beilstein: 908644
• Reaxy-Rn: 908644
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908644&ln=

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

TPMT Tchem Thiopurine S-methyltransferase (45 Activities)

Discover Target: TPMT

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Colon (26 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water. Insoluble in acetic acid.
• Sensitivity: Moisture sensitive.
• Flash Point(°F): 374 °F
• Flash Point(°C): 190 °C
• Melt Point(°C): 142°C
• Molecular Weight: 167.120 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 198.000
• 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

References

1. Li Jiang, Yun Wu, Yan Wang, Qin Zhou, Yuguo Zheng, Yafei Chen, Qianchun Zhang.  (2020)  A Highly Sensitive and Selective Isobutyraldehyde Sensor Based on Nanosized Sm2O3 Particles.  Journal of Analytical Methods in Chemistry,      [PMID:32322424] [10.1155/2020/5205724]

2. Teng-Fei Zheng, Xue-Mei Tian, Shu-Li Yao, Chen Cao, Jin-Bao Cai, Sui-Jun Liu.  (2018)  Two chain-based TbIII/DyIII complexes derived from m-nitrobenzoic acid with totally different structures and magnetic properties.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2018.03.112]

3. Jun Fang Jiang, Juan Qiao, Xiao Yu Mu, Myeong Hee Moon, Li Qi.  (2016)  Fabrication of enzyme reactor utilizing magnetic porous polymer membrane for screening D-Amino acid oxidase inhibitors.  TALANTA,      [PMID:28153250] [10.1016/j.talanta.2016.12.055]

4. Yijin Shu, Sina He, Lifang Xie, Hang Cheong Chan, Xiang Yu, Lichun Yang, Qingsheng Gao.  (2016)  Ni/Mo2C nanowires and their carbon-coated composites as efficient catalysts for nitroarenes hydrogenation.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2016.10.151]

5. Xiaoyu Mu, Juan Qiao, Li Qi, Ying Liu, Huimin Ma.  (2014)  Construction of a d-Amino Acid Oxidase Reactor Based on Magnetic Nanoparticles Modified by a Reactive Polymer and Its Application in Screening Enzyme Inhibitors.  ACS Applied Materials & Interfaces,      [PMID:24980686] [10.1021/am502901b]