tert-butyl 4-formylphenyl carbonate

• ChemBase ID: 145694
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CC(C)(C)OC(=O)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2,3)16-11(14)15-10-6-4-9(8-13)5-7-10/h4-8H,1-3H3
• InChIKey: RRFJMIZWYMSQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formylphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-formylphenyl carbonate
• Synonyms: tert-Butyl 4-formylphenyl carbonate; 4-甲酰基苯基碳酸叔丁酯

Database IDs

• CAS Number: 87188-50-9
• MDL Number: MFCD00191880
• PubChem SID: 162239897; 24864692
• PubChem CID: 688201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.96626
• LogD (pH = 7.4): 2.96626
• Log P: 2.96626
• Molar Refractivity: 59.2036 cm^3
• Polarizability: 22.883883 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: HCOC6H4OCO2C(CH3)3

DETAILS

Sigma Aldrich - 397202

Packaging
1, 5 g in glass bottle