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

• ChemBase ID: 251923
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: N#Cc1cc(c(OCC(=O)O)cc1)OC
• Canonical SMILES: COc1cc(C#N)ccc1OCC(=O)O
• InChI: InChI=1S/C10H9NO4/c1-14-9-4-7(5-11)2-3-8(9)15-6-10(12)13/h2-4H,6H2,1H3,(H,12,13)
• InChIKey: GNPBJHOKFMAJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyano-2-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 4-cyano-2-methoxyphenoxyacetic acid
• Synonyms: (4-cyano-2-methoxyphenoxy)acetic acid

Database IDs

• MDL Number: MFCD01466078
• PubChem SID: 164307833
• PubChem CID: 1220958

CALCULATED PROPERTIES

• Acid pKa: 2.4163435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9590515
• LogD (pH = 7.4): -2.52249
• Log P: 0.99198276
• Molar Refractivity: 50.7906 cm^3
• Polarizability: 19.630024 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%