4-(cyanomethyl)-2-methoxyphenyl acetate

• ChemBase ID: 289928
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: CC(=O)Oc1ccc(CC#N)cc1OC
• Canonical SMILES: N#CCc1ccc(c(c1)OC)OC(=O)C
• InChI: InChI=1S/C11H11NO3/c1-8(13)15-10-4-3-9(5-6-12)7-11(10)14-2/h3-4,7H,5H2,1-2H3
• InChIKey: DEEQADZOQLBLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyanomethyl)-2-methoxyphenyl acetate
• IUPAC Traditional name: 4-(cyanomethyl)-2-methoxyphenyl acetate
• Synonyms: 4-(Cyanomethyl)-2-methoxyphenyl acetate

Database IDs

• CAS Number: 5438-51-7
• PubChem SID: 180675459
• PubChem CID: 226322

CALCULATED PROPERTIES

• Acid pKa: 13.731513
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1185327
• LogD (pH = 7.4): 1.1185324
• Log P: 1.1185327
• Molar Refractivity: 53.9405 cm^3
• Polarizability: 20.818125 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%