2-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 64998
• Molecular Formular: C16H21BF2O3
• Molecular Mass: 310.1439464
• Monoisotopic Mass: 310.15518137
• SMILES: c1(c(cc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1)F)F
• Canonical SMILES: Fc1cc(c(cc1F)OCC1CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H21BF2O3/c1-15(2)16(3,4)22-17(21-15)11-7-12(18)13(19)8-14(11)20-9-10-5-6-10/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: TVDPVJZHYPPVSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Cyclopropylmethoxy-4,5-difluorophenylboronic acid pinacol ester

Database IDs

• CAS Number: 1245816-08-3
• MDL Number: MFCD14702521
• PubChem SID: 162030737
• PubChem CID: 66521773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6366
• LogD (pH = 7.4): 4.6366
• Log P: 4.6366
• Molar Refractivity: 74.5511 cm^3
• Polarizability: 30.688179 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%