2-(tert-butoxy)benzonitrile

• ChemBase ID: 813397
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(#N)c1c(cccc1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccccc1OC(C)(C)C
• InChI: InChI=1S/C11H13NO/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,1-3H3
• InChIKey: SLIMDAGKDWKYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)benzonitrile
• IUPAC Traditional name: 2-(tert-butoxy)benzonitrile
• Synonyms: 2-TERT-BUTOXYBENZONITRILE

Database IDs

• CAS Number: 218797-78-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7256303
• LogD (pH = 7.4): 2.7256303
• Log P: 2.7256303
• Molar Refractivity: 52.0484 cm^3
• Polarizability: 20.207523 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%