2-(3-formylphenoxymethyl)benzonitrile

• ChemBase ID: 272498
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: N#Cc1c(COc2cc(C=O)ccc2)cccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccccc1C#N
• InChI: InChI=1S/C15H11NO2/c16-9-13-5-1-2-6-14(13)11-18-15-7-3-4-12(8-15)10-17/h1-8,10H,11H2
• InChIKey: VHOIEMOIWWFYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formylphenoxymethyl)benzonitrile
• IUPAC Traditional name: 2-(3-formylphenoxymethyl)benzonitrile
• Synonyms: 2-(3-formylphenoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD07431568
• PubChem SID: 164328408
• PubChem CID: 4767306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1086462
• LogD (pH = 7.4): 3.1086462
• Log P: 3.1086462
• Molar Refractivity: 69.4394 cm^3
• Polarizability: 26.159595 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%