2-(4-cyanophenoxy)propanoic acid

• ChemBase ID: 238813
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#Cc1ccc(OC(C(=O)O)C)cc1
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C10H9NO3/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)
• InChIKey: KXNITAHHTSHYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyanophenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-cyanophenoxy)propanoic acid
• Synonyms: 2-(4-cyanophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD06655179
• PubChem SID: 164294723
• PubChem CID: 3781309

CALCULATED PROPERTIES

• Acid pKa: 2.6140203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0791913
• LogD (pH = 7.4): -1.7876405
• Log P: 1.7184182
• Molar Refractivity: 48.8213 cm^3
• Polarizability: 18.90491 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%