3-ethyl-4-formylbenzonitrile

• ChemBase ID: 797817
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(cc(c(cc1)C=O)CC)C#N
• Canonical SMILES: CCc1cc(C#N)ccc1C=O
• InChI: InChI=1S/C10H9NO/c1-2-9-5-8(6-11)3-4-10(9)7-12/h3-5,7H,2H2,1H3
• InChIKey: JEYCHKIOSFTPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-formylbenzonitrile
• IUPAC Traditional name: 3-ethyl-4-formylbenzonitrile
• Synonyms: 3-Ethyl-4-formyl-benzonitrile

Database IDs

• CAS Number: 202522-04-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4998343
• LogD (pH = 7.4): 2.4998343
• Log P: 2.4998343
• Molar Refractivity: 48.0058 cm^3
• Polarizability: 17.656548 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%