tert-butyl phenyl carbonate

• ChemBase ID: 144766
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CC(C)(C)OC(=O)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C11H14O3/c1-11(2,3)14-10(12)13-9-7-5-4-6-8-9/h4-8H,1-3H3
• InChIKey: UXWVQHXKKOGTSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl phenyl carbonate
• IUPAC Traditional name: tert-butyl phenyl carbonate
• Synonyms: tert-Butyl phenyl carbonate; tert-Butyl phenyl carbonate; 叔丁基苯基碳酸酯

Database IDs

• CAS Number: 6627-89-0
• EC Number: 229-601-8
• MDL Number: MFCD00008804
• Beilstein Number: 2361602
• PubChem SID: 24852319; 162238978; 24847609
• PubChem CID: 81113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2537575
• LogD (pH = 7.4): 3.2537575
• Log P: 3.2537575
• Molar Refractivity: 52.6196 cm^3
• Polarizability: 20.970114 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C/0.6 mmHg(lit.)
• Flash Point: 101 °C; 213.8 °F
• Density: 1.05 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.480

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: (CH3)3COCOOC6H5

DETAILS

Sigma Aldrich - 124303

Application
Reagent for mono-Boc protection of α,ω-diamines.1
Packaging
25, 100 g in glass bottle

Sigma Aldrich - 20528

Other Notes
Reagent for the preparation of BOC-amino acids1,2