3-Methyl-5-nitrobenzonitrile - ≥95% , CAS No.124289-22-1

CAS: 124289-22-1 Cat. No.: M190266 Formula: C₈H₆N₂O₂ Peso molecolare: 162.15

GRADE & PURITY ≥95%

Synonyms

DS-1683 | SY016059 | AKOS015919702 | MFCD17170423 | 3-Cyano-5-nitrotoluene | SCHEMBL1344128 | Z1255502451 | Benzonitrile, 3-methyl-5-nitro- | A24150 | FT-0688159 | 3-CYANO-5-METHYLNITROBENZENE | DTXSID80561725 | EN300-245614 | 3-METHYL-5-NITROBENZONITRILE

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

DS-1683 | SY016059 | AKOS015919702 | MFCD17170423 | 3-Cyano-5-nitrotoluene | SCHEMBL1344128 | Z1255502451 | Benzonitrile, 3-methyl-5-nitro- | A24150 | FT-0688159 | 3-CYANO-5-METHYLNITROBENZENE | DTXSID80561725 | EN300-245614 | 3-METHYL-5-NITROBENZONITRILE

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488198689

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198689

Sorrisi canonici

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

IUPAC Name

3-methyl-5-nitrobenzonitrile

InChIKey

WEWBXIHWZDLYSN-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

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

Peso molecolare

162.15

Reaxy-Rn

3540828

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3540828&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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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