Methyl 2-methoxy-3-nitrobenzoate - ≥97% , CAS No.90564-26-4

CAS: 90564-26-4 Cat. No.: M698256 Formule: C₉H₉NO₅ Poids moléculaire: 211.17 Numéro CE: 816-905-6 PubChem CID: 590805

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

methyl 2-methoxy-3-nitrobenzoate

InChIKey

PDQVHYWBXXTBTM-UHFFFAOYSA-N

INCHI

1S/C9H9NO5/c1-14-8-6(9(11)15-2)4-3-5-7(8)10(12)13/h3-5H,1-2H3

Isomères SMILES

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

CAS alternatif

90564-26-4

PubChem CID

590805

Poids moléculaire

211.17

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 Benzoic acid esters Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-methoxybenzoic acid or derivatives - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Methoxyaniline - Phenol ether - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Benzoyl - Alkyl aryl ether - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - 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: light & Moisture sensitive
• Poids moléculaire: 211.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 211.048 Da
• Monoisotopic Mass: 211.048 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 249.000
• 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