tert-butyl 2-(2-cyanophenoxy)acetate

• ChemBase ID: 43036
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1ccc(c(c1)OCC(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#Cc1ccccc1OCC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15NO3/c1-13(2,3)17-12(15)9-16-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3
• InChIKey: LJEWIHUKPMGDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-cyanophenoxy)acetate
• IUPAC Traditional name: tert-butyl 2-(2-cyanophenoxy)acetate
• Synonyms: tert-Butyl 2-(2-cyanophenoxy)acetate

Database IDs

• MDL Number: MFCD09972227
• PubChem SID: 162047799
• PubChem CID: 25918691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3495078
• LogD (pH = 7.4): 2.3495078
• Log P: 2.3495078
• Molar Refractivity: 62.9021 cm^3
• Polarizability: 24.657675 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 45 °C; 44-45°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%