2-[2-(bromomethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 94354
• Molecular Formular: C12H15BBrFO2
• Molecular Mass: 300.9597032
• Monoisotopic Mass: 300.03325034
• SMILES: Fc1ccc(c(c1)CBr)B1OCC(CO1)(C)C
• Canonical SMILES: BrCc1cc(F)ccc1B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H15BBrFO2/c1-12(2)7-16-13(17-8-12)11-4-3-10(15)5-9(11)6-14/h3-5H,6-8H2,1-2H3
• InChIKey: DQRRGFNBYBOFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-[2-(bromomethyl)-4-fluorophenyl]-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(Bromomethyl)-4-fluorobenzeneboronic acid, neopentyl glycol ester 95%; 2-Bromomethyl-4-fluorophenylboronic acid neopentyl glycol ester; 2-Bromomethyl-4-fluorobenzeneboronic acid neopentyl glycol ester; 2-溴甲基-4-氟苯硼酸新戊基乙二醇酯

Database IDs

• CAS Number: 673456-16-1
• MDL Number: MFCD06659913
• PubChem SID: 162081008
• PubChem CID: 44717312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.892
• LogD (pH = 7.4): 4.892
• Log P: 4.892
• Molar Refractivity: 64.2906 cm^3
• Polarizability: 26.407223 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C; 32-34°C

Safety Information

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

Product Information

• Purity: 95%