ácido 5-nitroisoftálico - ≥98% , CAS No.618-88-2

CAS: 618-88-2 Cat. No.: N113594 Fórmula: C₈H₅NO₆ Peso molecular: 211.13 Beilstein Registry Number: 1976587 Número EC: 210-568-3

GRADE & PURITY ≥98%

Synonyms

AKOS000283439 | CAS-618-88-2 | EINECS 210-568-3 | NBDAHKQJXVLAID-UHFFFAOYSA- | 5-Nitroisophthalic acid, Vetec(TM) reagent grade, 98% | InChI=1/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13) | N0520 | F8881-4399 | NSC66545 | NSC-66

Storage

Room temperature

Shipped In

Normal

Descripción general

el ácido 5-nitroisoftálico se utiliza como intermediario de compuestos medicinales y como dispersante en colorantes. Se utiliza como producto intermedio en síntesis orgánica, agroquímica, farmacéutica y colorantes, etc.

Specifications

Sinónimos

AKOS000283439 | CAS-618-88-2 | EINECS 210-568-3 | NBDAHKQJXVLAID-UHFFFAOYSA- | 5-Nitroisophthalic acid, Vetec(TM) reagent grade, 98% | InChI=1/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13) | N0520 | F8881-4399 | NSC66545 | NSC-66

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181529
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181529
• Sonrisas canónicas: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
• IUPAC Name: 5-nitrobenzene-1,3-dicarboxylic acid
• InChIKey: NBDAHKQJXVLAID-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
• Isómeros SMILES: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
• WGK Alemania: 3
• Peso molecular: 211.13
• Beilstein: 1976587
• Reaxy-Rn: 1976587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1976587&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: M-phthalic acid and derivatives Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 248 °F
• Punto de inflamación (°C): 120 °C
• Punto de fusión (°C): 259-261°C
• Peso molecular: 211.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 211.012 Da
• Monoisotopic Mass: 211.012 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 274.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 618-88-2, the molecular formula is C8H5NO6, and the molecular weight is 211.13 g/mol. InChIKey NBDAHKQJXVLAID-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.