2-[4-(bromomethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290769
• Molecular Formular: C13H17BBrFO2
• Molecular Mass: 314.9862832
• Monoisotopic Mass: 314.0489004
• SMILES: CC1(C)C(C)(C)OB(c2ccc(CBr)cc2F)O1
• Canonical SMILES: BrCc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)7-11(10)16/h5-7H,8H2,1-4H3
• InChIKey: QOCYLABQSVWXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(bromomethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-(Bromomethyl)-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Bromomethyl-2-fluorophenylboronic acid pinacol ester; 4-Bromomethyl-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1029439-49-3
• MDL Number: MFCD18434471
• PubChem SID: 180676300
• PubChem CID: 53217331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7146
• LogD (pH = 7.4): 4.7146
• Log P: 4.7146
• Molar Refractivity: 68.7799 cm^3
• Polarizability: 28.22554 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 96%