tert-butyl 4-formyl-2-methoxyphenyl carbonate

• ChemBase ID: 59021
• Molecular Formular: C13H16O5
• Molecular Mass: 252.26314
• Monoisotopic Mass: 252.09977361
• SMILES: c1(c(ccc(c1)C=O)OC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16O5/c1-13(2,3)18-12(15)17-10-6-5-9(8-14)7-11(10)16-4/h5-8H,1-4H3
• InChIKey: QHWDRZQSXVKLON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formyl-2-methoxyphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-formyl-2-methoxyphenyl carbonate
• Synonyms: tert-Butyl 4-formyl-2-methoxyphenyl carbonate; O-t-Boc-vanillin; tert-Butyl 4-formyl-2-methoxyphenyl carbonate; 4-甲酰基-2-甲氧基苯基碳酸叔丁酯

Database IDs

• CAS Number: 145361-91-7
• MDL Number: MFCD00191879
• PubChem SID: 162063784
• PubChem CID: 688239

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8085887
• LogD (pH = 7.4): 2.8085887
• Log P: 2.8085887
• Molar Refractivity: 65.6668 cm^3
• Polarizability: 25.428137 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: HCOC6H3(OCH3)OCO2C(CH3)3