2-ethyl-6-methylbenzonitrile

• ChemBase ID: 86926
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: N#Cc1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1C#N)C
• InChI: InChI=1S/C10H11N/c1-3-9-6-4-5-8(2)10(9)7-11/h4-6H,3H2,1-2H3
• InChIKey: CTDSMBHUQCGSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methylbenzonitrile
• IUPAC Traditional name: 2-ethyl-6-methylbenzonitrile
• Synonyms: 2-Ethyl-6-methylbenzonitrile

Database IDs

• CAS Number: 95881-22-4
• MDL Number: MFCD00052864
• PubChem SID: 162074042
• PubChem CID: 5075406

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3007534
• LogD (pH = 7.4): 3.3007534
• Log P: 3.3007534
• Molar Refractivity: 46.463 cm^3
• Polarizability: 17.557806 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant