3-Methoxy-5-nitrobenzaldehyde - ≥95% , CAS No.354512-22-4

CAS: 354512-22-4 Cat. No.: M726492 Formule: C₈H₇NO₄ Poids moléculaire: 181.15 PubChem CID: 12137088

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Propriétés du produit

ALogP

1.2

Noms et identifiants

Sourires canoniques

COC1=CC(=CC(=C1)[N+](=O)[O-])C=O

IUPAC Name

3-methoxy-5-nitrobenzaldehyde

InChIKey

XZFQLZGPDRXXHV-UHFFFAOYSA-N

INCHI

1S/C8H7NO4/c1-13-8-3-6(5-10)2-7(4-8)9(11)12/h2-5H,1H3

Isomères SMILES

COC1=CC(=CC(=C1)[N+](=O)[O-])C=O

PubChem CID

12137088

Poids moléculaire

181.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Methoxyanilines Phenoxy compounds Anisoles Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• 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 - Organic nitro compound - C-nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic cation - 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

Propriétés chimiques et physiques

• Poids moléculaire: 181.150 g/mol
• XLogP3: 1.200
• 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