3-Nitrophthalic Anhydride - ≥97% , CAS No.641-70-3

CAS: 641-70-3 Cat. No.: N158919 Molecular Weight: 193.11 Beilstein Registry Number: 17486 EC Number: 211-373-6

GRADE & PURITY ≥97%

Synonyms

Phthalic anhydride, 3-nitro- | 3-nitrophtalic acid anhydride | AI3-03720 | NSC 27006 | DTXSID0060939 | NSC27006 | NSC-27006 | 3-Nitrophthalic anhydride, 98% | 3-Nitrophthalic anhydride, purum, >=96.0% (NT) | 4-nitro-1,3-dihydro-2-benzofuran-1,3-dione | EN

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Phthalic anhydride, 3-nitro- | 3-nitrophtalic acid anhydride | AI3-03720 | NSC 27006 | DTXSID0060939 | NSC27006 | NSC-27006 | 3-Nitrophthalic anhydride, 98% | 3-Nitrophthalic anhydride, purum, >=96.0% (NT) | 4-nitro-1, 3-dihydro-2-benzofuran-1, 3-dione | EN

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488182715
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182715
• Canonical Smiles: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O
• IUPAC Name: 4-nitro-2-benzofuran-1,3-dione
• InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
• INCHI: 1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
• Isomeric SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O
• Molecular Weight: 193.11
• Beilstein: 17486
• Reaxy-Rn: 179963
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=179963&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Nitroaromatic compounds Dicarboxylic acids and derivatives Benzenoids Carboxylic acid anhydrides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic_anhydride - Phthalic anhydride - Isobenzofuranone - Isocoumaran - Nitroaromatic compound - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: May decompose in water.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 162 °C
• Molecular Weight: 193.110 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 193.001 Da
• Monoisotopic Mass: 193.001 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 307.000
• 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. Xing Liu, Zhenhong Xiao, Xianyong Liu, Yuling Liu, Jianqing Zhao, Shumei Liu.  (2023)  Design and synthesis of epoxy prepolymer containing aromatic imide structures for thermoset with excellent thermal, mechanical and dielectric properties.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.119149]

2. Yuanyuan Su, Ying Zhang, Ronglan Zhang, Fei Yang, Jianshe Zhao.  (2018)  Synthesis and performance evaluation of binuclear metal phthalocyanines as high-efficiency electrocatalysts for Li/SOCl2 batteries.  JOURNAL OF MATERIALS RESEARCH,  33  (16): (2376-2384).  [PMID:] [10.1557/jmr.2018.238]