methyl 4-[(E)-hydroxyiminomethyl]benzoate - ≥97% , CAS No.168699-41-0

CAS: 168699-41-0 Cat. No.: M630184 Molecular Weight: 179.17 EC Number: 818-985-8 PubChem CID: 6906289

GRADE & PURITY ≥97%

Synonyms

Z49568623 | MFCD02060971 | methyl 4-[(1E)-(hydroxyimino)methyl]benzoate | Methyl4-[(E)-hydroxyiminomethyl]benzoate | HMS1757M05 | methyl 4-((hydroxyimino)methyl)benzoate | AB01323019-02 | 4-(Hydroxyimino-methyl)-benzoic acid methyl ester | methyl4-[(hydro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Z49568623 | MFCD02060971 | methyl 4-[(1E)-(hydroxyimino)methyl]benzoate | Methyl4-[(E)-hydroxyiminomethyl]benzoate | HMS1757M05 | methyl 4-((hydroxyimino)methyl)benzoate | AB01323019-02 | 4-(Hydroxyimino-methyl)-benzoic acid methyl ester | methyl4-[(hydro

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C=NO
• IUPAC Name: methyl 4-[(E)-hydroxyiminomethyl]benzoate
• InChIKey: VVHXCSFDEMZQFY-UXBLZVDNSA-N
• INCHI: 1S/C9H9NO3/c1-13-9(11)8-4-2-7(3-5-8)6-10-12/h2-6,12H,1H3/b10-6+
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)/C=N/O
• Alternate CAS: 168699-41-0
• PubChem CID: 6906289
• Molecular Weight: 179.17

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: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Methyl esters Aldoximes Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Methyl ester - Aldoxime - Carboxylic acid ester - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 179.170 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 179.058 Da
• Monoisotopic Mass: 179.058 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1