tert-butyl 2-(4-hydroxyphenoxy)acetate

• ChemBase ID: 42147
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C(=O)(OC(C)(C)C)COc1ccc(cc1)O
• Canonical SMILES: O=C(OC(C)(C)C)COc1ccc(cc1)O
• InChI: InChI=1S/C12H16O4/c1-12(2,3)16-11(14)8-15-10-6-4-9(13)5-7-10/h4-7,13H,8H2,1-3H3
• InChIKey: YYDLJZGSVBZPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(4-hydroxyphenoxy)acetate
• IUPAC Traditional name: tert-butyl 2-(4-hydroxyphenoxy)acetate
• Synonyms: tert-Butyl 2-(4-hydroxyphenoxy)acetate

Database IDs

• CAS Number: 42806-92-8
• MDL Number: MFCD12025831
• PubChem SID: 162046910
• PubChem CID: 23143919

CALCULATED PROPERTIES

• Acid pKa: 9.895634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1898289
• LogD (pH = 7.4): 2.1884687
• Log P: 2.1898463
• Molar Refractivity: 59.1614 cm^3
• Polarizability: 23.438524 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%