4-Methyl-3-nitrobenzonitrile - ≥98% , CAS No.939-79-7

CAS: 939-79-7 Cat. No.: M113670 Summenformel: C₈H₆N₂O₂ Molekulargewicht: 162.15 Beilstein Registry Number: 9(2)334 EG-Nummer: 629-158-4

GRADE & PURITY ≥98%

Synonyms

J-512965 | AC-4101 | 3-nitro-4-methylbenzonitrile | 3-Nitro-4-methylbenzonitril | 4-methyl-3-nitro benzonitrile | 4-Methyl-3-nitrobenzonitrile | 4-Methyl-3-nitro-benzonitrile | SY017139 | 3-Nitro-p-tolunitrile | FT-0601289 | M1946 | AB-337/25021030 | InCh

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

J-512965 | AC-4101 | 3-nitro-4-methylbenzonitrile | 3-Nitro-4-methylbenzonitril | 4-methyl-3-nitro benzonitrile | 4-Methyl-3-nitrobenzonitrile | 4-Methyl-3-nitro-benzonitrile | SY017139 | 3-Nitro-p-tolunitrile | FT-0601289 | M1946 | AB-337/25021030 | InCh

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488190503

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190503

Kanonisches Lächeln

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

IUPAC Name

4-methyl-3-nitrobenzonitrile

InChIKey

KOFBNBCOGKLUOM-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3

Isomere SMILES

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

WGK Deutschland

3

UN-Nummer

3276

Molekulargewicht

162.15

Beilstein

9(2)334

Reaxy-Rn

2047311

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047311&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: Nitrobenzenes
• Alternative Parents: Nitrotoluenes 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 - Nitrotoluene - Benzonitrile - Nitroaromatic compound - Toluene - 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 oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 171°C/12mmHg
• Schmelzpunkt (°C): 102-106°C
• Molekulargewicht: 162.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• 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