Methyl 3-formyl-4-nitrobenzoate - ≥97% , CAS No.148625-35-8

CAS: 148625-35-8 Cat. No.: M167403 Peso molecular: 209.16 Número EC: 855-416-2

GRADE & PURITY ≥97%

Synonyms

Benzoic acid, 3-formyl-4-nitro-, methyl ester | 2-Nitro-5-carbomethoxy benzaldehyde | DS-15981 | DTXSID80446442 | 3-Formyl-4-nitrobenzoic acid methyl ester | 3-formyl-4-nitro-benzoic acid methyl ester | Benzoic acid,3-formyl-4-nitro-,methyl ester | 5-Meth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzoic acid, 3-formyl-4-nitro-, methyl ester | 2-Nitro-5-carbomethoxy benzaldehyde | DS-15981 | DTXSID80446442 | 3-Formyl-4-nitrobenzoic acid methyl ester | 3-formyl-4-nitro-benzoic acid methyl ester | Benzoic acid, 3-formyl-4-nitro-, methyl ester | 5-Meth

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196873
• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C=O
• IUPAC Name: methyl 3-formyl-4-nitrobenzoate
• InChIKey: JHFSCEMUDKRPID-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO5/c1-15-9(12)6-2-3-8(10(13)14)7(4-6)5-11/h2-5H,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C=O
• WGK Alemania: 3
• Peso molecular: 209.16
• Reaxy-Rn: 6141963
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6141963&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: Nitrobenzaldehydes Benzoic acid esters Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrobenzaldehyde - Benzoate ester - Nitrobenzene - Benzaldehyde - Nitroaromatic compound - Benzoyl - Aryl-aldehyde - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic salt - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organic cation - 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

Propiedades químicas y físicas

• Punto de fusión (°C): 72-76°C
• Peso molecular: 209.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 209.032 Da
• Monoisotopic Mass: 209.032 Da
• Topological Polar Surface Area: 89.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 272.000
• 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