4-Methyl-2-nitrobenzaldehyde - ≥98% , CAS No.20357-22-6

CAS: 20357-22-6 Cat. No.: M191938 Summenformel: C₈H₇NO₃ Molekulargewicht: 165.15 EG-Nummer: 160-837-3

GRADE & PURITY ≥98%

Synonyms

AKOS005215975 | FT-0687009 | MFCD08669895 | CL9242 | SY114598 | AMY14425 | AB46097 | SCHEMBL3017185 | 2-nitro-4-methylbenzaldehyde | AS-10040 | DTXSID60343546

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

AKOS005215975 | FT-0687009 | MFCD08669895 | CL9242 | SY114598 | AMY14425 | AB46097 | SCHEMBL3017185 | 2-nitro-4-methylbenzaldehyde | AS-10040 | DTXSID60343546

Spezifikationen & Reinheit

≥98%

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

≥98%

Namen und Kennungen

Pubchem Sid

528760740

Kanonisches Lächeln

CC1=CC(=C(C=C1)C=O)[N+](=O)[O-]

IUPAC Name

4-methyl-2-nitrobenzaldehyde

InChIKey

FDYADQPZUDULNK-UHFFFAOYSA-N

INCHI

1S/C8H7NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3

Isomere SMILES

CC1=CC(=C(C=C1)C=O)[N+](=O)[O-]

Molekulargewicht

165.15

Reaxy-Rn

2440012

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2440012&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: Nitrobenzaldehydes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrotoluene - Benzaldehyde - Nitroaromatic compound - Benzoyl - Toluene - Aryl-aldehyde - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of 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

• Molekulargewicht: 165.150 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 187.000
• 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