3-Methoxy-2-nitrobenzaldehyde - ≥97% , CAS No.53055-05-3

CAS: 53055-05-3 Cat. No.: M170815 Molecular Weight: 181.15 Beilstein Registry Number: 1959390

GRADE & PURITY ≥97%

Synonyms

NSC 172558 | AC-23846 | 3-Methoxy-2-nitrobenzaldehyde, >=97% | A21536 | EN300-90518 | NSC172558 | NSC-172558 | AM20040639 | FT-0602705 | Benzaldehyde, 3-methoxy-2-nitro- | 2-Nitro-3-methoxy benzaldehyde | A1-02433 | BS-16969 | EINECS 258-332-9 | 2-nitro-3

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

3-Methoxy-2-nitrobenzaldehyde undergoes 1,4-diazabicyclo[2.2.2]octane-catalyzed reaction with methyl vinyl ketone (MVK) to afford normal Baylis-Hillman adduct, the MVK dimer and a pair of diastereomeric bis-(MVK)Baylis-Hillman adducts

Specifications

Synonyms

NSC 172558 | AC-23846 | 3-Methoxy-2-nitrobenzaldehyde, >=97% | A21536 | EN300-90518 | NSC172558 | NSC-172558 | AM20040639 | FT-0602705 | Benzaldehyde, 3-methoxy-2-nitro- | 2-Nitro-3-methoxy benzaldehyde | A1-02433 | BS-16969 | EINECS 258-332-9 | 2-nitro-3

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187152
• Canonical Smiles: COC1=CC=CC(=C1[N+](=O)[O-])C=O
• IUPAC Name: 3-methoxy-2-nitrobenzaldehyde
• InChIKey: GDTUACILWWLIJF-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO4/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3
• Isomeric SMILES: COC1=CC=CC(=C1[N+](=O)[O-])C=O
• WGK Germany: 3
• Molecular Weight: 181.15
• Beilstein: 1959390
• Reaxy-Rn: 1959385
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1959385&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

• Melt Point(°C): 97-101 °C (lit.)
• Molecular Weight: 181.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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