ethyl 2-(4-cyano-2-methoxyphenoxy)acetate

• ChemBase ID: 259079
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: N#Cc1cc(c(OCC(=O)OCC)cc1)OC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1OC)C#N
• InChI: InChI=1S/C12H13NO4/c1-3-16-12(14)8-17-10-5-4-9(7-13)6-11(10)15-2/h4-6H,3,8H2,1-2H3
• InChIKey: YFIBUTGXDJDGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-cyano-2-methoxyphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-cyano-2-methoxyphenoxy)acetate
• Synonyms: ethyl 2-(4-cyano-2-methoxyphenoxy)acetate

Database IDs

• MDL Number: MFCD02256122
• PubChem SID: 164314989
• PubChem CID: 841433

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4946848
• LogD (pH = 7.4): 1.4946848
• Log P: 1.4946848
• Molar Refractivity: 60.3083 cm^3
• Polarizability: 23.526512 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.555

Product Information

• Purity: 95%