4,4,5,5-tetramethyl-2-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,3,2-dioxaborolane

• ChemBase ID: 65299
• Molecular Formular: C13H16BF3O2S
• Molecular Mass: 304.1361496
• Monoisotopic Mass: 304.09161581
• SMILES: c1(cccc(c1)B1OC(C(O1)(C)C)(C)C)SC(F)(F)F
• Canonical SMILES: FC(Sc1cccc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O2S/c1-11(2)12(3,4)19-14(18-11)9-6-5-7-10(8-9)20-13(15,16)17/h5-8H,1-4H3
• InChIKey: KUSAKFDXTLNMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-{3-[(trifluoromethyl)sulfanyl]phenyl}-1,3,2-dioxaborolane
• Synonyms: Trifluoromethylthio-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzene

Database IDs

• CAS Number: 1026796-07-5
• MDL Number: MFCD11042447
• PubChem SID: 162031038
• PubChem CID: 45158838

CALCULATED PROPERTIES

• Log P: 5.9785
• Molar Refractivity: 68.6986 cm^3
• Polarizability: 28.123907 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9785
• LogD (pH = 7.4): 5.9785

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%