tert-butyl 4-hydroxy-3-methylphenyl carbonate

• ChemBase ID: 163193
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(ccc(cc1C)OC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccc(c(c1)C)O
• InChI: InChI=1S/C12H16O4/c1-8-7-9(5-6-10(8)13)15-11(14)16-12(2,3)4/h5-7,13H,1-4H3
• InChIKey: DMXZOCUVVOPORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-3-methylphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-hydroxy-3-methylphenyl carbonate
• Synonyms: Carbonic Acid 1,1-Dimethylethyl 4-hydroxy-3-methylphenyl Ester; 4-[(tert-Butoxycarbonyl)oxy]-2-methylphenol

Database IDs

• CAS Number: 457634-20-7
• PubChem SID: 162257328
• PubChem CID: 29975136

CALCULATED PROPERTIES

• Acid pKa: 9.662649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.463584
• LogD (pH = 7.4): 3.4612613
• Log P: 3.4636137
• Molar Refractivity: 59.6417 cm^3
• Polarizability: 23.35707 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromehane; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: Refrigerator