tert-butyl 3-formylbenzoate

• ChemBase ID: 53910
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(cccc(c1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H14O3/c1-12(2,3)15-11(14)10-6-4-5-9(7-10)8-13/h4-8H,1-3H3
• InChIKey: GGPVOXVKIVXELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formylbenzoate
• IUPAC Traditional name: tert-butyl 3-formylbenzoate
• Synonyms: tert-Butyl 3-formylbenzoate

Database IDs

• CAS Number: 247186-56-7
• MDL Number: MFCD02180885
• PubChem SID: 162058673
• PubChem CID: 10845940

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: 22.1661 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 2.925

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%; 95%