tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate

• ChemBase ID: 7701
• Molecular Formular: C12H6F21O4P
• Molecular Mass: 644.1138682
• Monoisotopic Mass: 643.96683792
• SMILES: O=P(OCC(C(C(F)(F)F)(F)F)(F)F)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(COP(=O)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12H6F21O4P/c13-4(14,7(19,20)10(25,26)27)1-35-38(34,36-2-5(15,16)8(21,22)11(28,29)30)37-3-6(17,18)9(23,24)12(31,32)33/h1-3H2
• InChIKey: SEKXXYCKRMKLQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
• IUPAC Traditional name: tris(2,2,3,3,4,4,4-heptafluorobutyl) phosphate
• Synonyms: Tris(1H,1H-heptafluorobutyl)phosphate 97%; Tris(1H,1H-heptafluorobutyl)phosphate

Database IDs

• CAS Number: 563-09-7
• MDL Number: MFCD00311371
• PubChem SID: 160971008
• PubChem CID: 2778036

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1829233
• LogD (pH = 7.4): 7.1829233
• Log P: 7.1829233
• Molar Refractivity: 72.4571 cm^3
• Polarizability: 28.796412 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%