tert-butyl 4-(hydroxymethyl)phenyl carbonate

• ChemBase ID: 163205
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1c(ccc(c1)CO)OC(=O)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16O4/c1-12(2,3)16-11(14)15-10-6-4-9(8-13)5-7-10/h4-7,13H,8H2,1-3H3
• InChIKey: BFOWSYHQIDOYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydroxymethyl)phenyl carbonate
• IUPAC Traditional name: tert-butyl 4-(hydroxymethyl)phenyl carbonate
• Synonyms: tert-Butyl p-(Hydroxymethyl)phenyl Carbonate; Carbonic acid 1,1-Dimethylethyl 4-(Hydroxymethyl)phenyl Ester; 4-(tert-Butoxycarbonyloxy)benzylalcohol

Database IDs

• CAS Number: 156281-11-7
• PubChem SID: 162257340
• PubChem CID: 23378402

CALCULATED PROPERTIES

• Acid pKa: 14.955154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4864078
• LogD (pH = 7.4): 2.4864078
• Log P: 2.4864078
• Molar Refractivity: 59.4355 cm^3
• Polarizability: 23.440762 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 38-39°C

Safety Information

• Storage Condition: Refrigerator