4-Nitrobenzaldehyde oxime - ≥97% , CAS No.1129-37-9

CAS: 1129-37-9 Cat. No.: N165983 Summenformel: C₇H₆N₂O₃ Molekulargewicht: 166.13 EG-Nummer: 214-445-5

GRADE & PURITY ≥97%

Synonyms

SCHEMBL189629 | A802704 | AKOS000304449 | EINECS 214-445-5 | NCGC00337620-01 | Benzaldehyde, p-nitro-, oxime | NSC-60697 | p-Nitrobenzaldehyde oxime | (E)-4-Nitrobenzaldoxime | (E)-N-hydroxy-1-(4-nitrophenyl)methanimine | 4-Nitrobenzaldehyde oxime | (E)-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL189629 | A802704 | AKOS000304449 | EINECS 214-445-5 | NCGC00337620-01 | Benzaldehyde, p-nitro-, oxime | NSC-60697 | p-Nitrobenzaldehyde oxime | (E)-4-Nitrobenzaldoxime | (E)-N-hydroxy-1-(4-nitrophenyl)methanimine | 4-Nitrobenzaldehyde oxime | (E)-4

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488195502

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195502

Kanonisches Lächeln

C1=CC(=CC=C1C=NO)[N+](=O)[O-]

IUPAC Name

(NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine

InChIKey

WTLPAVBACRIHHC-VMPITWQZSA-N

INCHI

1S/C7H6N2O3/c10-8-5-6-1-3-7(4-2-6)9(11)12/h1-5,10H/b8-5+

Isomere SMILES

C1=CC(=CC=C1/C=N/O)[N+](=O)[O-]

WGK Deutschland

3

RTECS

CU7450000

Molekulargewicht

166.13

Reaxy-Rn

973581

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973581&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aldoximes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - C-nitro compound - Aldoxime - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Zugehörige Ziele (menschlich)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 126-131°C
• Molekulargewicht: 166.130 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.038 Da
• Monoisotopic Mass: 166.038 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 180.000
• 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