4-Nitrophthalic anhydride - technical grade, ≥90% , CAS No.5466-84-2

CAS: 5466-84-2 Cat. No.: N135978 Peso molecular: 193.11 Beilstein Registry Number: 17486 Número EC: 226-776-2

GRADE & PURITY Technical grade, ≥90%

Synonyms

H11894 | NSC26424 | NSC-26424 | HMS3039P05 | NITROPHTHALIC ANHYDRIDE, 4- | Tox21_200328 | 5-nitro-1,3-dihydro-2-benzofuran-1,3-dione | Phthalic anhydride, 4-nitro- | SCHEMBL158311 | CAS-5466-84-2 | SMR001371998 | 4-Nitrophthalic acid anhydride | NCGC00257

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

H11894 | NSC26424 | NSC-26424 | HMS3039P05 | NITROPHTHALIC ANHYDRIDE, 4- | Tox21_200328 | 5-nitro-1, 3-dihydro-2-benzofuran-1, 3-dione | Phthalic anhydride, 4-nitro- | SCHEMBL158311 | CAS-5466-84-2 | SMR001371998 | 4-Nitrophthalic acid anhydride | NCGC00257

Especificaciones y pureza

technical grade, ≥90%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Grado

Technical grade

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC2=O
• IUPAC Name: 5-nitro-2-benzofuran-1,3-dione
• InChIKey: MMVIDXVHQANYAE-UHFFFAOYSA-N
• INCHI: 1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
• Isómeros SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC2=O
• RTECS: TI3328000
• Peso molecular: 193.11
• Beilstein: 17486
• Reaxy-Rn: 179682
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=179682&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Hydrolyzes in water.
• Sensibilidad: Moisture sensitive
• Punto de ebullición (°C): 197°C
• Punto de fusión (°C): 116-120°C
• Peso molecular: 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

Referencias

1. Lihong Tao, Jianjun Zhao, Jun Chen, Caixia Ou, Weixia Lv, Shengwen Zhong.  (2021)  1,4,5,8-Naphthalenetetracarboxylic dianhydride grafted phthalocyanine macromolecules as an anode material for lithium ion batteries.  Nanoscale Advances,  3  (11): (3199-3215).  [PMID:36133650] [10.1039/D1NA00115A]

2. Hao Chen, Hao Jiang, Mei Yan, Chongshen Guo.  (2025)  Substituent engineering of edge-modified cobalt polyphthalocyanine for optimizing near-infrared photocatalytic imines synthesis: dual regulation of surface catalytic reactions.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2025.07.023]