4-Hydroxy-3-methoxy-2-nitrobenzaldehyde - ≥95% , CAS No.2450-26-2

CAS: 2450-26-2 Cat. No.: H588374 Summenformel: C₈H₇NO₅ Molekulargewicht: 197.14 EG-Nummer: 636-724-4

GRADE & PURITY ≥95%

Synonyms

NSC 95689 | MFCD00017020 | InChI=1/C8H7NO5/c1-14-8-6(11)3-2-5(4-10)7(8)9(12)13/h2-4,11H,1H | 4-hydroxy-3-methoxy-2-nitrobenzaldehyde | 4-Hydroxy-3-methoxy-2-nitro-benzaldehyde | 4Hydroxy-3-methoxy-2-nitrobenzaldehyde | DTXSID90179259 | NSC95689 | NSC-9568

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

NSC 95689 | MFCD00017020 | InChI=1/C8H7NO5/c1-14-8-6(11)3-2-5(4-10)7(8)9(12)13/h2-4,11H,1H | 4-hydroxy-3-methoxy-2-nitrobenzaldehyde | 4-Hydroxy-3-methoxy-2-nitro-benzaldehyde | 4Hydroxy-3-methoxy-2-nitrobenzaldehyde | DTXSID90179259 | NSC95689 | NSC-9568

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Pubchem Sid: 528760953
• Kanonisches Lächeln: COC1=C(C=CC(=C1[N+](=O)[O-])C=O)O
• IUPAC Name: 4-hydroxy-3-methoxy-2-nitrobenzaldehyde
• InChIKey: PHCNQUJHXJQLQR-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO5/c1-14-8-6(11)3-2-5(4-10)7(8)9(12)13/h2-4,11H,1H3
• Isomere SMILES: COC1=C(C=CC(=C1[N+](=O)[O-])C=O)O
• NSC-Nummer: NSC Number': ['95689
• Molekulargewicht: 197.14
• Reaxy-Rn: 2332200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2332200&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: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Nitrophenols Methoxyphenols Hydroxybenzaldehydes Methoxyanilines Phenoxy compounds Anisoles Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Nitrophenol - Methoxyphenol - Hydroxybenzaldehyde - Methoxyaniline - Phenol ether - Phenoxy compound - Methoxybenzene - Nitroaromatic compound - Benzoyl - Benzaldehyde - Anisole - Phenol - Alkyl aryl ether - Aryl-aldehyde - 1-hydroxy-2-unsubstituted benzenoid - Organic nitro compound - C-nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Aldehyde - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Air sensitive
• Molekulargewicht: 197.140 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.032 Da
• Monoisotopic Mass: 197.032 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 226.000
• 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