3-tert-butylbenzonitrile

• ChemBase ID: 798080
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1(cc(ccc1)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H13N/c1-11(2,3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
• InChIKey: YDWBCSZHGGMJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzonitrile
• IUPAC Traditional name: 3-tert-butylbenzonitrile
• Synonyms: 3-tert-Butyl-benzonitrile

Database IDs

• CAS Number: 154532-34-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3743982
• LogD (pH = 7.4): 3.3743982
• Log P: 3.3743982
• Molar Refractivity: 50.4455 cm^3
• Polarizability: 19.481777 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%