2-(tert-butoxy)-2-phenylacetic acid

• ChemBase ID: 242984
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: C(C(=O)O)(OC(C)(C)C)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C12H16O3/c1-12(2,3)15-10(11(13)14)9-7-5-4-6-8-9/h4-8,10H,1-3H3,(H,13,14)
• InChIKey: YPCKHPPKPKEHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)-2-phenylacetic acid
• IUPAC Traditional name: tert-butoxy(phenyl)acetic acid
• Synonyms: 2-(tert-butoxy)-2-phenylacetic acid

Database IDs

• MDL Number: MFCD08436972
• PubChem SID: 164298894
• PubChem CID: 43126887

CALCULATED PROPERTIES

• Acid pKa: 4.107724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1865486
• LogD (pH = 7.4): -0.50114584
• Log P: 2.5929217
• Molar Refractivity: 57.2606 cm^3
• Polarizability: 22.574389 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%