3-methoxy-4-(oxolan-2-ylmethoxy)benzonitrile

• ChemBase ID: 257621
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N#Cc1cc(c(OCC2OCCC2)cc1)OC
• Canonical SMILES: COc1cc(C#N)ccc1OCC1CCCO1
• InChI: InChI=1S/C13H15NO3/c1-15-13-7-10(8-14)4-5-12(13)17-9-11-3-2-6-16-11/h4-5,7,11H,2-3,6,9H2,1H3
• InChIKey: HFFFAWDOTQUHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(oxolan-2-ylmethoxy)benzonitrile
• IUPAC Traditional name: 3-methoxy-4-(oxolan-2-ylmethoxy)benzonitrile
• Synonyms: 3-methoxy-4-(tetrahydrofuran-2-ylmethoxy)benzonitrile

Database IDs

• MDL Number: MFCD09946076
• PubChem SID: 164313531
• PubChem CID: 24706585

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9325885
• LogD (pH = 7.4): 1.9325885
• Log P: 1.9325885
• Molar Refractivity: 62.9607 cm^3
• Polarizability: 24.534023 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%