3-[3-(tert-butoxy)phenyl]prop-2-enoic acid

• ChemBase ID: 813364
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(=O)(O)C=Cc1cc(ccc1)OC(C)(C)C
• Canonical SMILES: OC(=O)C=Cc1cccc(c1)OC(C)(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2,3)16-11-6-4-5-10(9-11)7-8-12(14)15/h4-9H,1-3H3,(H,14,15)
• InChIKey: BKZBGYVDUSGMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(tert-butoxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[3-(tert-butoxy)phenyl]prop-2-enoic acid
• Synonyms: 3-(3-TERT-BUTOXY-PHENYL)-ACRYLIC ACID

Database IDs

• CAS Number: 898405-11-3

CALCULATED PROPERTIES

• Acid pKa: 4.5819435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0658648
• LogD (pH = 7.4): 0.29079074
• Log P: 3.0323746
• Molar Refractivity: 63.3287 cm^3
• Polarizability: 24.232567 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%