2-(4-formylphenoxy)propanenitrile

• ChemBase ID: 269546
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#CC(Oc1ccc(C=O)cc1)C
• Canonical SMILES: O=Cc1ccc(cc1)OC(C#N)C
• InChI: InChI=1S/C10H9NO2/c1-8(6-11)13-10-4-2-9(7-12)3-5-10/h2-5,7-8H,1H3
• InChIKey: QNECGSPKRWDDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)propanenitrile
• IUPAC Traditional name: 2-(4-formylphenoxy)propanenitrile
• Synonyms: 2-(4-formylphenoxy)propanenitrile

Database IDs

• MDL Number: MFCD16040524
• PubChem SID: 164325456
• PubChem CID: 50987540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6327733
• LogD (pH = 7.4): 1.6327733
• Log P: 1.6327733
• Molar Refractivity: 48.663 cm^3
• Polarizability: 18.268208 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%