ethyl 2-(3-cyanophenoxy)acetate

• ChemBase ID: 286365
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N#Cc1cc(OCC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)COc1cccc(c1)C#N
• InChI: InChI=1S/C11H11NO3/c1-2-14-11(13)8-15-10-5-3-4-9(6-10)7-12/h3-6H,2,8H2,1H3
• InChIKey: ISWSRQNCRDFATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-cyanophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(3-cyanophenoxy)acetate
• Synonyms: ethyl 2-(3-cyanophenoxy)acetate; (3-CYANOPHENOXY) ACETIC ACID ETHYL ESTER

Database IDs

• CAS Number: 55197-25-6
• MDL Number: MFCD06659703
• PubChem SID: 180671896
• PubChem CID: 24696095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.652356
• LogD (pH = 7.4): 1.652356
• Log P: 1.652356
• Molar Refractivity: 53.8451 cm^3
• Polarizability: 20.983501 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%; 98%