7-Nitro-1,4-benzodioxane-6-carboxylic acid - ≥97% , CAS No.57672-33-0

CAS: 57672-33-0 Cat. No.: N194024 Molecular Weight: 225.16 EC Number: 993-681-7

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
• InChIKey: QBFGQHROZQJASA-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO6/c11-9(12)5-3-7-8(16-2-1-15-7)4-6(5)10(13)14/h3-4H,1-2H2,(H,11,12)
• Isomeric SMILES: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])C(=O)O
• Molecular Weight: 225.16
• Reaxy-Rn: 218351
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=218351&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzo-1,4-dioxanes Nitroaromatic compounds Alkyl aryl ethers Para dioxins Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzoate - Benzo-1,4-dioxane - Benzodioxane - Nitroaromatic compound - Alkyl aryl ether - Para-dioxin - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 225.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 225.027 Da
• Monoisotopic Mass: 225.027 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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