3-(3-formylphenoxymethyl)benzonitrile

• ChemBase ID: 258890
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: N#Cc1cc(COc2cc(C=O)ccc2)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccc(c1)C#N
• InChI: InChI=1S/C15H11NO2/c16-9-12-3-1-5-14(7-12)11-18-15-6-2-4-13(8-15)10-17/h1-8,10H,11H2
• InChIKey: YZLHXAJTYDJDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753669
• PubChem SID: 164314800
• PubChem CID: 17608678

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: 26.159157 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.98

Product Information

• Purity: 95%