2，6-Dimethoxy-3-Nitrobenzoic Acid - ≥95% , CAS No.55776-17-5

CAS: 55776-17-5 Cat. No.: D708519 Formule: C₉H₉NO₆ Poids moléculaire: 227.17 Numéro CE: 259-814-1 PubChem CID: 3085094

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC1=C(C(=C(C=C1)[N+](=O)[O-])OC)C(=O)O

IUPAC Name

2,6-dimethoxy-3-nitrobenzoic acid

InChIKey

YIKBQFPTPKEFSM-UHFFFAOYSA-N

INCHI

1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)

Isomères SMILES

COC1=C(C(=C(C=C1)[N+](=O)[O-])OC)C(=O)O

PubChem CID

3085094

Poids moléculaire

227.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: O-methoxybenzoic acids and derivatives Nitrophenyl ethers Dimethoxybenzenes Benzoic acids Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organic salts Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - O-methoxybenzoic acid or derivatives - M-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Carboxylic acid - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic 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

Propriétés chimiques et physiques

• Sensibilité: air sensitive
• Poids moléculaire: 227.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 227.043 Da
• Monoisotopic Mass: 227.043 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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