2-(4-cyano-2-ethoxyphenoxy)acetic acid

• ChemBase ID: 251849
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: N#Cc1cc(c(OCC(=O)O)cc1)OCC
• Canonical SMILES: CCOc1cc(C#N)ccc1OCC(=O)O
• InChI: InChI=1S/C11H11NO4/c1-2-15-10-5-8(6-12)3-4-9(10)16-7-11(13)14/h3-5H,2,7H2,1H3,(H,13,14)
• InChIKey: WJYZBSJPALPIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-2-ethoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-cyano-2-ethoxyphenoxyacetic acid
• Synonyms: (4-cyano-2-ethoxyphenoxy)acetic acid

Database IDs

• MDL Number: MFCD02256179
• PubChem SID: 164307759
• PubChem CID: 2980768

CALCULATED PROPERTIES

• Acid pKa: 2.5612462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4912599
• LogD (pH = 7.4): -2.1598835
• Log P: 1.3487908
• Molar Refractivity: 55.5392 cm^3
• Polarizability: 21.455065 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%