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

• ChemBase ID: 94355
• Molecular Formular: C13H17BBrFO2
• Molecular Mass: 314.9862832
• Monoisotopic Mass: 314.0489004
• SMILES: Fc1cc(c(cc1)B1OC(C(O1)(C)C)(C)C)CBr
• Canonical SMILES: BrCc1cc(F)ccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(16)7-9(11)8-15/h5-7H,8H2,1-4H3
• InChIKey: SFRDMJLPJZYEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(bromomethyl)-4-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-Bromomethyl-4-fluorophenylboronic acid pinacol ester; 2-Bromomethyl-4-fluorobenzeneboronic acid pinacol ester; 2-BROMOMETHYL-4-FLUOROPHENYLBORONIC ACID PINACOL ESTER; 2-(Bromomethyl)-4-fluorobenzeneboronic acid, pinacol ester 95%; 2-溴甲基-4-氟苯硼酸频哪酯

Database IDs

• CAS Number: 850567-57-6
• MDL Number: MFCD06659927
• PubChem SID: 162081009
• PubChem CID: 44717313

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: 28.223335 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%