5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4.0.03,8]hexadeca-1(12),3,5,7,13,15-hexaene

• ChemBase ID: 137258
• Molecular Formular: C30H44FO2P
• Molecular Mass: 486.6413242
• Monoisotopic Mass: 486.3062955
• SMILES: CC1c2cc(cc(c2OP(Oc2c1cc(cc2C(C)(C)C)C(C)(C)C)F)C(C)(C)C)C(C)(C)C
• Canonical SMILES: FP1Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C
• InChI: InChI=1S/C30H44FO2P/c1-18-21-14-19(27(2,3)4)16-23(29(8,9)10)25(21)32-34(31)33-26-22(18)15-20(28(5,6)7)17-24(26)30(11,12)13/h14-18H,1-13H3
• InChIKey: MYMKXVFDVQUQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^3,^8]hexadeca-1(12),3,5,7,13,15-hexaene
• IUPAC Traditional name: 5,7,13,15-tetra-tert-butyl-10-fluoro-2-methyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^3,^8]hexadeca-1(12),3,5,7,13,15-hexaene
• Synonyms: 2,2′-Ethylidenebis(4,6-di-tert-butylphenyl) fluorophosphite; 2,2′-亚乙基二(4,6-二叔丁基苯)氟亚磷酸

Database IDs

• CAS Number: 118337-09-0
• MDL Number: MFCD00075557
• PubChem SID: 162231523
• PubChem CID: 86348

CALCULATED PROPERTIES

• Acid pKa: 13.913142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.29349
• LogD (pH = 7.4): 11.2935
• Log P: 11.2935
• Molar Refractivity: 144.8777 cm^3
• Polarizability: 55.70223 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 201-203 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C30H44FO2P

DETAILS

Sigma Aldrich - 370487

Application
Antioxidant