4-cyano-2-ethoxyphenyl acetate

• ChemBase ID: 236152
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N#Cc1cc(c(OC(=O)C)cc1)OCC
• Canonical SMILES: CCOc1cc(C#N)ccc1OC(=O)C
• InChI: InChI=1S/C11H11NO3/c1-3-14-11-6-9(7-12)4-5-10(11)15-8(2)13/h4-6H,3H2,1-2H3
• InChIKey: IIPMFYNRTPVVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-ethoxyphenyl acetate
• IUPAC Traditional name: 4-cyano-2-ethoxyphenyl acetate
• Synonyms: 4-cyano-2-ethoxyphenyl acetate

Database IDs

• CAS Number: 5438-50-6
• MDL Number: MFCD01123042
• PubChem SID: 164292062
• PubChem CID: 226321

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6357397
• LogD (pH = 7.4): 1.6357397
• Log P: 1.6357397
• Molar Refractivity: 54.1238 cm^3
• Polarizability: 20.963516 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.504

Product Information

• Purity: 95%