2-Methyl-5-nitrobenzaldehyde - ≥98% , CAS No.16634-91-6

CAS: 16634-91-6 Cat. No.: M191399 Formule: C₈H₇NO₃ Poids moléculaire: 165.15 Numéro CE: 834-348-7

GRADE & PURITY ≥98%

Synonyms

EN300-321153 | M2957 | AM20030113 | (E)-2-(1-Propenyl)cyclobutanone | JLFWTLNLOSUFMU-UHFFFAOYSA-N | 2-Methyl-5-nitrobenzaldehyde | 2-methyl-5-nitro-benzaldehyde | J-510006 | SCHEMBL5593051 | Z1198163365 | AC-7704 | MFCD03840506 | BENZALDEHYDE, 2-METHYL-5-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonymes

EN300-321153 | M2957 | AM20030113 | (E)-2-(1-Propenyl)cyclobutanone | JLFWTLNLOSUFMU-UHFFFAOYSA-N | 2-Methyl-5-nitrobenzaldehyde | 2-methyl-5-nitro-benzaldehyde | J-510006 | SCHEMBL5593051 | Z1198163365 | AC-7704 | MFCD03840506 | BENZALDEHYDE, 2-METHYL-5-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504767190

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767190

Sourires canoniques

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

IUPAC Name

2-methyl-5-nitrobenzaldehyde

InChIKey

JLFWTLNLOSUFMU-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

Poids moléculaire

165.15

Reaxy-Rn

2253419

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2253419&ln=

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: Nitrobenzaldehydes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• 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 salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Air Sensitive
• Point d'ébullition (°C): 114 °C/0.2 mmHg
• Point de fusion (°C): 55 °C
• Poids moléculaire: 165.150 g/mol
• XLogP3: 2.000
• 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