1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane

• ChemBase ID: 141070
• Molecular Formular: C16H21O3P
• Molecular Mass: 292.309901
• Monoisotopic Mass: 292.12283116
• SMILES: CC12CC3(OC(O1)(CC(O2)(P3c1ccccc1)C)C)C
• Canonical SMILES: CC12CC3(C)OC(P2c2ccccc2)(CC(O1)(O3)C)C
• InChI: InChI=1S/C16H21O3P/c1-13-10-15(3)19-14(2,17-13)11-16(4,18-13)20(15)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3
• InChIKey: AVVSJWUWBATQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.1^3,^7]decane
• IUPAC Traditional name: 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.1^3,^7]decane
• Synonyms: meCgPPh; 1,3,5,7-Tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane; 1,3,5,7-Tetramethyl-6-phenyl-2,4,8-trioxa-6-phosphaadamantane; 1,3,5,7-四甲基-8-苯基-2,4,6-三氧杂-8-磷杂三环[3.3.1.13,7]癸烷; 1,3,5,7-四甲基-6-苯基-2,4,8-三氧杂-6-磷酰金刚烷

Database IDs

• CAS Number: 97739-46-3
• PubChem SID: 162235305
• PubChem CID: 53427790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0348
• LogD (pH = 7.4): 5.0348
• Log P: 5.0348
• Molar Refractivity: 77.2324 cm^3
• Polarizability: 31.356274 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-111 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H21O3P

DETAILS

Sigma Aldrich - 695459

Packaging
2 g in glass bottle
500 mg in glass bottle