benzyl 3-hydroxycyclobutane-1-carboxylate

• ChemBase ID: 288882
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O=C(C1CC(O)C1)OCc1ccccc1
• Canonical SMILES: OC1CC(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
• InChIKey: XNZBUAFOVHWZNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxycyclobutane-1-carboxylate
• IUPAC Traditional name: benzyl 3-hydroxycyclobutane-1-carboxylate
• Synonyms: Benzyl 3-hydroxycyclobutanecarboxylate

Database IDs

• CAS Number: 480449-99-8
• PubChem SID: 180674413
• PubChem CID: 22934789

CALCULATED PROPERTIES

• Acid pKa: 15.481068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4846678
• LogD (pH = 7.4): 1.4846678
• Log P: 1.4846678
• Molar Refractivity: 55.6951 cm^3
• Polarizability: 22.03135 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%