2-(2-formylphenoxy)benzonitrile

• ChemBase ID: 41410
• Molecular Formular: C14H9NO2
• Molecular Mass: 223.22676
• Monoisotopic Mass: 223.06332853
• SMILES: O(c1c(cccc1)C#N)c1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccccc1C#N
• InChI: InChI=1S/C14H9NO2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,10H
• InChIKey: WPJDNBMSANPKFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formylphenoxy)benzonitrile
• IUPAC Traditional name: 2-(2-formylphenoxy)benzonitrile
• Synonyms: 2-(2-Formylphenoxy)benzenecarbonitrile

Database IDs

• MDL Number: MFCD02082410
• PubChem SID: 162046173
• PubChem CID: 2763947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0421314
• LogD (pH = 7.4): 3.0421314
• Log P: 3.0421314
• Molar Refractivity: 64.6044 cm^3
• Polarizability: 24.382168 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%