bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)(oxo)vanadium

• ChemBase ID: 137116
• Molecular Formular: C28H28F14O5V
• Molecular Mass: 761.4380648
• Monoisotopic Mass: 761.11527858
• SMILES: CC1(C2(C(=O)/C(=C(/O[V](=O)O/C(=C\3/C(=O)C4(C(C3CC4)(C)C)C)/C(F)(F)C(F)(F)C(F)(F)F)\C(F)(F)C(F)(F)C(F)(F)F)/C1CC2)C)C
• Canonical SMILES: O=[V](O/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F)O/C(=C\1/C(=O)C2(C(C1CC2)(C)C)C)/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/2C14H15F7O2.O.V/c2*1-10(2)6-4-5-11(10,3)8(22)7(6)9(23)12(15,16)13(17,18)14(19,20)21;;/h2*6,23H,4-5H2,1-3H3;;/q;;;+2/p-2
• InChIKey: FPJZTTXDBPBYLP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)(oxo)vanadium
• IUPAC Traditional name: bis(2,2,3,3,4,4,4-heptafluoro-1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene}butoxy)(oxo)vanadium
• Synonyms: Bis[3-(heptafluoropropylhydroxymethylene)-(+)-camphorato]oxovanadium(IV); 双[3-(七氟丙基羟基亚甲基)-(+)-樟脑酸]氧钒(IV)

Database IDs

• CAS Number: 130552-91-9
• MDL Number: MFCD00191812
• PubChem SID: 162231381
• PubChem CID: 71310022

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.3956
• LogD (pH = 7.4): 9.3956
• Log P: 9.3956
• Molar Refractivity: 132.4225 cm^3
• Polarizability: 52.22954 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 °C(lit.)
• Optical Rotation: [α]20/D +224°, c = 0.06 in methylene chloride

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H28F14O5V