tri-tert-butyl phosphate

• ChemBase ID: 75027
• Molecular Formular: C12H27O4P
• Molecular Mass: 266.314141
• Monoisotopic Mass: 266.16469597
• SMILES: P(=O)(OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: CC(OP(=O)(OC(C)(C)C)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H27O4P/c1-10(2,3)14-17(13,15-11(4,5)6)16-12(7,8)9/h1-9H3
• InChIKey: CQXYINNETWHZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tri-tert-butyl phosphate
• IUPAC Traditional name: tri-tert-butyl phosphate
• Synonyms: Tri-tert-butylphosphate

Database IDs

• MDL Number: MFCD01631213
• PubChem SID: 162039945
• PubChem CID: 567509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2756572
• LogD (pH = 7.4): 3.2756572
• Log P: 3.2756572
• Molar Refractivity: 69.5156 cm^3
• Polarizability: 28.216341 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true