2-Methyl-4-nitrobenzonitrile - ≥98% , CAS No.89001-53-6

CAS: 89001-53-6 Cat. No.: M134613 Formule: O₂NC₆H₃(CH₃)CN Poids moléculaire: 162.15 Numéro CE: 628-087-6

GRADE & PURITY ≥98%

Synonyms

Benzonitrile, 2-methyl-4-nitro- | EN300-79610 | J-509981 | M2965 | CL8892 | 2-Methyl-4-nitrobenzonitrile, 98% | A20990 | SCHEMBL1232789 | AN-584/43416181 | Z1212719947 | SB39652 | AS-10271 | AC-26100 | AKOS015889429 | MFCD03095378 | DTXSID60402182 | isope

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Benzonitrile, 2-methyl-4-nitro- | EN300-79610 | J-509981 | M2965 | CL8892 | 2-Methyl-4-nitrobenzonitrile, 98% | A20990 | SCHEMBL1232789 | AN-584/43416181 | Z1212719947 | SB39652 | AS-10271 | AC-26100 | AKOS015889429 | MFCD03095378 | DTXSID60402182 | isope

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488194826

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194826

Sourires canoniques

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

IUPAC Name

2-methyl-4-nitrobenzonitrile

InChIKey

RNTFKDBRMXYEPR-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

162.15

Reaxy-Rn

2614240

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2614240&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: Nitrotoluenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• 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 - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic salt - Hydrocarbon derivative - Organic cation - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 100 °C
• Poids moléculaire: 162.150 g/mol
• XLogP3: 1.800
• 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

Foire aux questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 89001-53-6, the molecular formula is C8H6N2O2, and the molecular weight is 162.15 g/mol. InChIKey RNTFKDBRMXYEPR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.