4-(2-phenylethoxy)butanenitrile

• ChemBase ID: 274112
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N#CCCCOCCc1ccccc1
• Canonical SMILES: N#CCCCOCCc1ccccc1
• InChI: InChI=1S/C12H15NO/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8,10-11H2
• InChIKey: JXEANTJARTVYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethoxy)butanenitrile
• IUPAC Traditional name: 4-(2-phenylethoxy)butanenitrile
• Synonyms: 4-(2-phenylethoxy)butanenitrile

Database IDs

• MDL Number: MFCD10693565
• PubChem SID: 164330022
• PubChem CID: 43128157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1992898
• LogD (pH = 7.4): 2.1992898
• Log P: 2.1992898
• Molar Refractivity: 56.8984 cm^3
• Polarizability: 21.837893 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%