2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetic acid

• ChemBase ID: 257304
• Molecular Formular: C11H10BrNO4
• Molecular Mass: 300.1054
• Monoisotopic Mass: 298.97931981
• SMILES: c1(c(cc(C#N)cc1OCC)Br)OCC(=O)O
• Canonical SMILES: CCOc1cc(C#N)cc(c1OCC(=O)O)Br
• InChI: InChI=1S/C11H10BrNO4/c1-2-16-9-4-7(5-13)3-8(12)11(9)17-6-10(14)15/h3-4H,2,6H2,1H3,(H,14,15)
• InChIKey: UYFDYMXUGXYSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-cyano-6-ethoxyphenoxy)acetic acid
• IUPAC Traditional name: 2-bromo-4-cyano-6-ethoxyphenoxyacetic acid
• Synonyms: (2-bromo-4-cyano-6-ethoxyphenoxy)acetic acid

Database IDs

• MDL Number: MFCD02256604
• PubChem SID: 164313214
• PubChem CID: 19618076

CALCULATED PROPERTIES

• Acid pKa: 1.8661677
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1600504
• LogD (pH = 7.4): -1.4076471
• Log P: 2.1175435
• Molar Refractivity: 63.162 cm^3
• Polarizability: 24.429638 Å^3
• Polar Surface Area: 79.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.021

Product Information

• Purity: 95%