Methyl 4-Formyl-3-nitrobenzoate - ≥97% , CAS No.153813-69-5

CAS: 153813-69-5 Cat. No.: M132152 Molecular Weight: 209.16 EC Number: 811-186-5

GRADE & PURITY ≥97%

Synonyms

STL555998 | FT-0725949 | methyl 4-formyl-3-nitrobenzoate 97 | Methyl 4-formyl-3-nitrobenzoate, 97% | J-009049 | BCP26998 | 4-methoxycarbonyl-2-nitrobenzaldehyde | SY047864 | MFCD04039968 | methyl-4-formyl-3-nitrobenzoate | methyl4-formyl-3-nitrobenzoate

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

STL555998 | FT-0725949 | methyl 4-formyl-3-nitrobenzoate 97 | Methyl 4-formyl-3-nitrobenzoate, 97% | J-009049 | BCP26998 | 4-methoxycarbonyl-2-nitrobenzaldehyde | SY047864 | MFCD04039968 | methyl-4-formyl-3-nitrobenzoate | methyl4-formyl-3-nitrobenzoate

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194409
• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C=O)[N+](=O)[O-]
• IUPAC Name: methyl 4-formyl-3-nitrobenzoate
• InChIKey: WGOOPYYIMZJWMA-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO5/c1-15-9(12)6-2-3-7(5-11)8(4-6)10(13)14/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)C=O)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 209.16
• Reaxy-Rn: 6649290
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6649290&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: 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
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 64 °C
• Molecular Weight: 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