4-Nitrobenzonitrile - ≥97% , CAS No.619-72-7

CAS: 619-72-7 Cat. No.: N107605 Formule: C₇H₄N₂O₂ Poids moléculaire: 148.12 Beilstein Registry Number: 972078 Numéro CE: 210-610-0

GRADE & PURITY ≥97%

Synonyms

4-nitrobenzonitril | STR03675 | 4-NITRO BENZONITRILE | AI3-00478 | 4-(TOLUENE-4-SULFONYLAMINO)-CYCLOHEXANECARBOXYLICACID | p-Cyanonitrobenzene | SCHEMBL57257 | Benzonitrile, 4-nitro- | NSC 5383 | BCP13970 | AKOS000119952 | NSC5383 | NSC-5383 | AC-2480 | U

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

4-nitrobenzonitril | STR03675 | 4-NITRO BENZONITRILE | AI3-00478 | 4-(TOLUENE-4-SULFONYLAMINO)-CYCLOHEXANECARBOXYLICACID | p-Cyanonitrobenzene | SCHEMBL57257 | Benzonitrile, 4-nitro- | NSC 5383 | BCP13970 | AKOS000119952 | NSC5383 | NSC-5383 | AC-2480 | U

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488181542

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181542

Sourires canoniques

C1=CC(=CC=C1C#N)[N+](=O)[O-]

IUPAC Name

4-nitrobenzonitrile

InChIKey

NKJIFDNZPGLLSH-UHFFFAOYSA-N

INCHI

1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

Isomères SMILES

C1=CC(=CC=C1C#N)[N+](=O)[O-]

WGK Allemagne

3

RTECS

DI4903500

Poids moléculaire

148.12

Beilstein

972078

Reaxy-Rn

972078

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=972078&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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzonitrile - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 147°C
• Poids moléculaire: 148.120 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.027 Da
• Monoisotopic Mass: 148.027 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 192.000
• 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