2,4-Dimethoxybenzaldoxime - ≥95%(GC) , CAS No.31874-34-7

CAS: 31874-34-7 Cat. No.: D154973 Molecular Weight: 181.19 EC Number: 681-814-9

GRADE & PURITY ≥95%(GC)

Synonyms

AKOS030228041 | D90339 | 2,4-dimethoxy benzaldoxime | (NE)-N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine | DTXSID20282649 | N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine | 2,4-Dimethoxy benzaldehyde oxime | FT-0610133 | 2,4-DIMETHOXYBENZALDOXIME |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS030228041 | D90339 | 2, 4-dimethoxy benzaldoxime | (NE)-N-[(2, 4-dimethoxyphenyl)methylidene]hydroxylamine | DTXSID20282649 | N-[(2, 4-dimethoxyphenyl)methylidene]hydroxylamine | 2, 4-Dimethoxy benzaldehyde oxime | FT-0610133 | 2, 4-DIMETHOXYBENZALDOXIME |

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504757993
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757993
• Canonical Smiles: COC1=CC(=C(C=C1)C=NO)OC
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methylidene]hydroxylamine
• InChIKey: SFDRVCQSVTYHLU-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)9(5-8)13-2/h3-6,11H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1)C=NO)OC
• Molecular Weight: 181.19
• Reaxy-Rn: 1948836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1948836&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Aldoximes Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Anisole - Alkyl aryl ether - Aldoxime - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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
• Melt Point(°C): 106 °C
• Molecular Weight: 181.190 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 172.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Wenwen Song, Mingming Dai, Shasha Gao, Yindong Mi, Shijia Zhang, Jianyong Wei, Honghai Zhao, Fangmeng Duan, Chen Liang, Qianqian Shi.  (2023)  Volatile organic compounds produced by Paenibacillus polymyxa J2-4 exhibit toxic activity against Meloidogyne incognita.  PEST MANAGEMENT SCIENCE,      [PMID:37899496] [10.1002/ps.7859]