2-(tert-butylphosphonoyl)-2-methylpropane

• ChemBase ID: 144191
• Molecular Formular: C8H19OP
• Molecular Mass: 162.209621
• Monoisotopic Mass: 162.11735186
• SMILES: CC(C)(C)P(=O)C(C)(C)C
• Canonical SMILES: CC(P(=O)C(C)(C)C)(C)C
• InChI: InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h10H,1-6H3
• InChIKey: RYLNFGJYRKJXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylphosphonoyl)-2-methylpropane
• IUPAC Traditional name: 2-(tert-butylphosphonoyl)-2-methylpropane
• Synonyms: Di-tert-butylphosphine oxide

Database IDs

• CAS Number: 684-19-5
• MDL Number: MFCD00460156
• PubChem SID: 162238408
• PubChem CID: 6328050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1312
• LogD (pH = 7.4): 1.1312
• Log P: 1.1312
• Molar Refractivity: 46.4475 cm^3
• Polarizability: 18.739784 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-82 °C

Safety Information

• European Hazard Symbols: Flammable (F)
• German water hazard class: 3
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210

Product Information

• Empirical Formula (Hill Notation): C8H19OP

DETAILS

Sigma Aldrich - 734071

Packaging
1 g in glass bottle
250 mg in glass bottle