tert-butyl 4-(hydroxymethyl)phenyl dicarbonate

• ChemBase ID: 162541
• Molecular Formular: C13H16O6
• Molecular Mass: 268.26254
• Monoisotopic Mass: 268.09468823
• SMILES: c1cc(ccc1CO)OC(=O)OC(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)OC(=O)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16O6/c1-13(2,3)19-12(16)18-11(15)17-10-6-4-9(8-14)5-7-10/h4-7,14H,8H2,1-3H3
• InChIKey: DKZUUZFITNQYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydroxymethyl)phenyl dicarbonate
• IUPAC Traditional name: tert-butyl 4-(hydroxymethyl)phenyl dicarbonate
• Synonyms: Dicarbonic Acid C-(1,1-Dimethylethyl) C'-[4-(Hydroxymethyl)phenyl] Ester; p-O-t-Boc-benzyl Alcohol

Database IDs

• CAS Number: 887353-38-0
• PubChem SID: 162256676
• PubChem CID: 5152011

CALCULATED PROPERTIES

• Acid pKa: 14.953673
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8706312
• LogD (pH = 7.4): 2.8706312
• Log P: 2.8706312
• Molar Refractivity: 65.7283 cm^3
• Polarizability: 26.12227 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: Off-White Waxy Solid
• Melting Point: 37-39°C

Safety Information

• Storage Condition: Refrigerator