4-(butan-2-yloxy)benzonitrile

• ChemBase ID: 273576
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N#Cc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H13NO/c1-3-9(2)13-11-6-4-10(8-12)5-7-11/h4-7,9H,3H2,1-2H3
• InChIKey: IYVGOEZASWQQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)benzonitrile
• IUPAC Traditional name: 4-(sec-butoxy)benzonitrile
• Synonyms: 4-(butan-2-yloxy)benzonitrile

Database IDs

• MDL Number: MFCD09859750
• PubChem SID: 164329486
• PubChem CID: 13147216

CALCULATED PROPERTIES

• Log P: 2.967576
• Molar Refractivity: 51.9342 cm^3
• Polarizability: 20.204718 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.967576
• LogD (pH = 7.4): 2.967576

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.186

Product Information

• Purity: 95%