3-fluoro-4-(2-hydroxyphenoxy)benzonitrile

• ChemBase ID: 279541
• Molecular Formular: C13H8FNO2
• Molecular Mass: 229.2065232
• Monoisotopic Mass: 229.05390672
• SMILES: O(c1c(cc(C#N)cc1)F)c1c(O)cccc1
• Canonical SMILES: N#Cc1ccc(c(c1)F)Oc1ccccc1O
• InChI: InChI=1S/C13H8FNO2/c14-10-7-9(8-15)5-6-12(10)17-13-4-2-1-3-11(13)16/h1-7,16H
• InChIKey: OCEOHJLRTQYDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(2-hydroxyphenoxy)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(2-hydroxyphenoxy)benzonitrile
• Synonyms: 3-fluoro-4-(2-hydroxyphenoxy)benzonitrile

Database IDs

• MDL Number: MFCD13159453
• PubChem SID: 164335451
• PubChem CID: 54595320

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0975752
• Log P: 3.1687658
• Molar Refractivity: 60.2177 cm^3
• Polarizability: 22.764969 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.145735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1677918

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.699

Product Information

• Purity: 95%