2-(2-cyanophenoxy)benzoic acid

• ChemBase ID: 247450
• Molecular Formular: C14H9NO3
• Molecular Mass: 239.22616
• Monoisotopic Mass: 239.05824315
• SMILES: c1(c(Oc2c(C#N)cccc2)cccc1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1Oc1ccccc1C(=O)O
• InChI: InChI=1S/C14H9NO3/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-8H,(H,16,17)
• InChIKey: PEMGBOGQMDUJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyanophenoxy)benzoic acid
• IUPAC Traditional name: 2-(2-cyanophenoxy)benzoic acid
• Synonyms: 2-(2-cyanophenoxy)benzoic acid

Database IDs

• MDL Number: MFCD11529197
• PubChem SID: 164303360
• PubChem CID: 19922478

CALCULATED PROPERTIES

• Acid pKa: 3.5945053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0865543
• LogD (pH = 7.4): -0.357737
• Log P: 2.9872122
• Molar Refractivity: 65.2766 cm^3
• Polarizability: 24.8164 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.986

Product Information

• Purity: 95%