tert-butyl 4-ethenylphenyl carbonate

• ChemBase ID: 137871
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CC(C)(C)OC(=O)Oc1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16O3/c1-5-10-6-8-11(9-7-10)15-12(14)16-13(2,3)4/h5-9H,1H2,2-4H3
• InChIKey: GJWMYLFHBXEWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-ethenylphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-ethenylphenyl carbonate
• Synonyms: tert-Butyl 4-vinylphenyl carbonate; 4-乙烯基苯基碳酸叔丁酯

Database IDs

• CAS Number: 87188-51-0
• MDL Number: MFCD00145182
• PubChem SID: 162232132
• PubChem CID: 93485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9904597
• LogD (pH = 7.4): 3.9904597
• Log P: 3.9904597
• Molar Refractivity: 62.3059 cm^3
• Polarizability: 24.48027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-29 °C(lit.)
• Boiling Point: 187 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: FG0460000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Contains: 25 ppm phenothiazine as inhibitor
• Linear Formula: H2C=CHC6H4OCO2C(CH3)3