tert-butyl 4-formylbenzoate

• ChemBase ID: 295102
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: CC(C)(C)OC(=O)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14O3/c1-12(2,3)15-11(14)10-6-4-9(8-13)5-7-10/h4-8H,1-3H3
• InChIKey: DUNFNBQQWYQKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-formylbenzoate
• IUPAC Traditional name: tert-butyl 4-formylbenzoate
• Synonyms: 4-(tert-Butoxycarbonyl)benzaldehyde; tert-Butyl 4-formylbenzoate

Database IDs

• CAS Number: 65874-27-3
• PubChem SID: 180680633
• PubChem CID: 2751588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7431848
• LogD (pH = 7.4): 2.7431848
• Log P: 2.7431848
• Molar Refractivity: 58.4729 cm^3
• Polarizability: 22.166645 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%