3-Nitrobenzoyl Chloride - ≥98%(GC) , CAS No.121-90-4

CAS: 121-90-4 Cat. No.: N158956 Molecular Weight: 185.56 Beilstein Registry Number: 777186 EC Number: 204-505-9

GRADE & PURITY ≥98%(GC)

Synonyms

Benzoyl chloride, m-nitro- | 3-Nitrobenzoyl chloride | 3-Nitro-benzoyl chloride | 3-Nitrobenzoyl chloride, 98% | E78883 | Benzoyl chloride, 3-nitro- | Propargyl tosylates | 3-Nitrobenzoyl chloride, purum, >=99.0% (T) | M-NITROBENZOYL CHLORIDE | EN300-1917

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Benzoyl chloride, m-nitro- | 3-Nitrobenzoyl chloride | 3-Nitro-benzoyl chloride | 3-Nitrobenzoyl chloride, 98% | E78883 | Benzoyl chloride, 3-nitro- | Propargyl tosylates | 3-Nitrobenzoyl chloride, purum, >=99.0% (T) | M-NITROBENZOYL CHLORIDE | EN300-1917

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 508809058
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
• IUPAC Name: 3-nitrobenzoyl chloride
• InChIKey: NXTNASSYJUXJDV-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
• WGK Germany: 3
• UN Number: 1760
• Packing Group: I
• Molecular Weight: 185.56
• Beilstein: 777186
• Reaxy-Rn: 777186
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=777186&ln=

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: Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - 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: Not available

Data sources

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)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Benzene,Ether,Toluene
• Sensitivity: Light Sensitive,Moisture Sensitive
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Melt Point(°C): 27 °C
• Molecular Weight: 185.560 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.988 Da
• Monoisotopic Mass: 184.988 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 201.000
• 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. Tianfu Wei, Gongke Li, Zhuomin Zhang.  (2017)  Rapid determination of trace semicarbazide in flour products by high-performance liquid chromatography based on a nucleophilic substitution reaction.  JOURNAL OF SEPARATION SCIENCE,  40  (9): (1993-2001).  [PMID:28244190] [10.1002/jssc.201700045]

2. Jingjiao Xie, Huiyuan Gong, Zhihan Du, Chen Hong, Wen Luo.  (2025)  Novel flavone-based near-infrared fluorescent probe for the detection of H2S in vitro and in vivo.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:40934561] [10.1016/j.saa.2025.126918]

3. Jie Liu, Li Xiang, Jiang Xu, Qian Jiang, Jiahao Deng, Jin Wang, Jun Yang, Anlian Pan.  (2026)  Synergistic regulation of the thermal–optical properties of polyimides via amide bonds and trifluoromethyl groups: from molecular design to flexible CNT TFT application.  Polymer Chemistry,      [PMID:] [10.1039/D5PY01051A]