2-(2-methylpropoxy)benzonitrile

• ChemBase ID: 255464
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#Cc1c(OCC(C)C)cccc1
• Canonical SMILES: N#Cc1ccccc1OCC(C)C
• InChI: InChI=1S/C11H13NO/c1-9(2)8-13-11-6-4-3-5-10(11)7-12/h3-6,9H,8H2,1-2H3
• InChIKey: XFQVUWGQZLJGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)benzonitrile
• IUPAC Traditional name: 2-(2-methylpropoxy)benzonitrile
• Synonyms: 2-isobutoxybenzonitrile

Database IDs

• MDL Number: MFCD09945868
• PubChem SID: 164311374
• PubChem CID: 24706394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.915974
• LogD (pH = 7.4): 2.915974
• Log P: 2.915974
• Molar Refractivity: 51.987 cm^3
• Polarizability: 20.20781 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%