Methyl 5-bromo-2-methoxy-3-nitrobenzoate - ≥95% , CAS No.67657-90-3

CAS: 67657-90-3 Cat. No.: M1346933 Molecular Weight: 290.08 PubChem CID: 71463975

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
• IUPAC Name: methyl 5-bromo-2-methoxy-3-nitrobenzoate
• InChIKey: LNXQLOPQTUYEAM-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO5/c1-15-8-6(9(12)16-2)3-5(10)4-7(8)11(13)14/h3-4H,1-2H3
• Isomeric SMILES: COC1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)OC
• PubChem CID: 71463975
• Molecular Weight: 290.08

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: Nitrophenyl ethers O-methoxybenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzoic acid esters Methoxyanilines Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Bromobenzenes Aryl bromides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organobromides Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - O-methoxybenzoic acid or derivatives - Nitrophenyl ether - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Benzoyl - Methoxybenzene - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Ether - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic salt - Organohalogen 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

• Molecular Weight: 290.070 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 288.959 Da
• Monoisotopic Mass: 288.959 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• 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