4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane

• ChemBase ID: 99426
• Molecular Formular: C9H14BF3O2
• Molecular Mass: 222.0124696
• Monoisotopic Mass: 222.10389475
• SMILES: B1(OC(CC(O1)(C)C)C)C(=C)C(F)(F)F
• Canonical SMILES: CC1OB(OC(C1)(C)C)C(=C)C(F)(F)F
• InChI: InChI=1S/C9H14BF3O2/c1-6-5-8(3,4)15-10(14-6)7(2)9(11,12)13/h6H,2,5H2,1,3-4H3
• InChIKey: GGSSZVWESZQFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
• Synonyms: 1-(Trifluoromethyl)vinylboronic acid hexylene glycol ester

Database IDs

• CAS Number: 1011460-68-6
• MDL Number: MFCD08669623
• PubChem SID: 162085694
• PubChem CID: 16414270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9705
• LogD (pH = 7.4): 2.9705
• Log P: 2.9705
• Molar Refractivity: 46.3755 cm^3
• Polarizability: 19.045073 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant