2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 97169
• Molecular Formular: C11H13BF2O2
• Molecular Mass: 226.0275264
• Monoisotopic Mass: 226.0976665
• SMILES: B1(c2cc(cc(c2)F)F)OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C11H13BF2O2/c1-11(2)6-15-12(16-7-11)8-3-9(13)5-10(14)4-8/h3-5H,6-7H2,1-2H3
• InChIKey: OLHRAEPCGZMMTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 3,5-Difluorobenzenebornoic acid neopentyl glycol cyclic ester 98%; 2-(3,5-Difluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 3,5-Difluorobenzeneboronic acid neopentyl glycol ester; 3,5-二氟基苯硼酸新戊基二醇酯

Database IDs

• CAS Number: 216393-57-6
• MDL Number: MFCD01318139
• PubChem SID: 162105020
• PubChem CID: 2774056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3568
• LogD (pH = 7.4): 4.3568
• Log P: 4.3568
• Molar Refractivity: 51.6566 cm^3
• Polarizability: 21.542362 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%