4-Nitroisophthalic acid - ≥98% , CAS No.4315-09-7

CAS: 4315-09-7 Cat. No.: N193392 Summenformel: C₈H₅NO₆ Molekulargewicht: 211.13 EG-Nummer: 610-110-6

QUALITÄT & REINHEIT ≥98%

Synonyms

4-nitroisophthalicacid | Z1416282741 | Oprea1_320313 | 4-Nitroisophthalic acid | FT-0682394 | OCJFXVHDIVAONP-UHFFFAOYSA-N | 4-Nitroisophathalic Acid | J-515876 | C8H5NO6 | 4-nitroisophthalic acid;4-Nitroisophathalic Acid | 3,4,5,6-Tetrachloropyridine-2-ca

Storage

Store at 2-8°C

Shipped In

Wet ice

Spezifikationen

Synonyme

4-nitroisophthalicacid | Z1416282741 | Oprea1_320313 | 4-Nitroisophthalic acid | FT-0682394 | OCJFXVHDIVAONP-UHFFFAOYSA-N | 4-Nitroisophathalic Acid | J-515876 | C8H5NO6 | 4-nitroisophthalic acid;4-Nitroisophathalic Acid | 3,4,5,6-Tetrachloropyridine-2-ca

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

528760881

Kanonisches Lächeln

C1=CC(=C(C=C1C(=O)O)C(=O)O)[N+](=O)[O-]

IUPAC Name

4-nitrobenzene-1,3-dicarboxylic acid

InChIKey

OCJFXVHDIVAONP-UHFFFAOYSA-N

INCHI

1S/C8H5NO6/c10-7(11)4-1-2-6(9(14)15)5(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

Isomere SMILES

C1=CC(=C(C=C1C(=O)O)C(=O)O)[N+](=O)[O-]

Molekulargewicht

211.13

Reaxy-Rn

2122631

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2122631&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta_phthalic_acid - Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 211.130 g/mol
• XLogP3: 1.000
• 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: 296.000
• 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