3,5-Dimethylbenzonitrile - ≥97% , CAS No.22445-42-7

CAS: 22445-42-7 Cat. No.: D588237 Formule: C₉H₉N Poids moléculaire: 131.18 Numéro CE: 245-001-9

GRADE & PURITY ≥97%

Synonyms

3,5-Dimethylbenzonitrile | 3,5-Dimethyl-benzonitrile | MFCD00060670 | Z838974050 | DTXSID50176986 | SY016824 | A4816 | FT-0638234 | 3.5-Dimethylbenzonitrile | 3.5-Dimethyl-benzonitrile | AM20060238 | AC-26718 | AKOS005145654 | 3,5-Dimethylbenzonitrile # |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

3,5-Dimethylbenzonitrile | 3,5-Dimethyl-benzonitrile | MFCD00060670 | Z838974050 | DTXSID50176986 | SY016824 | A4816 | FT-0638234 | 3.5-Dimethylbenzonitrile | 3.5-Dimethyl-benzonitrile | AM20060238 | AC-26718 | AKOS005145654 | 3,5-Dimethylbenzonitrile # |

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528758015

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528758015

Sourires canoniques

CC1=CC(=CC(=C1)C#N)C

IUPAC Name

3,5-dimethylbenzonitrile

InChIKey

YFKRLZLGVDDKAL-UHFFFAOYSA-N

INCHI

1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3

Isomères SMILES

CC1=CC(=CC(=C1)C#N)C

Poids moléculaire

131.18

Reaxy-Rn

1929677

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1929677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: m-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Point de fusion (°C): 42-43°
• Poids moléculaire: 131.170 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 143.000
• 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