3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 291595
• Molecular Formular: C12H16BFO3
• Molecular Mass: 238.0630432
• Monoisotopic Mass: 238.11765299
• SMILES: Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1
• Canonical SMILES: Oc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BFO3/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7,15H,1-4H3
• InChIKey: ASYQJYIEVNXWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 3-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 2-Fluoro-4-hydroxyphenylboronic acid pinacol ester; 2-Fluoro-4-hydroxybenzeneboronic acid pinacol ester

Database IDs

• CAS Number: 1029439-02-8
• MDL Number: MFCD16994421
• PubChem SID: 180677126
• PubChem CID: 54759098

CALCULATED PROPERTIES

• Acid pKa: 7.7936983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7533028
• LogD (pH = 7.4): 3.6086137
• Log P: 3.7555
• Molar Refractivity: 57.9104 cm^3
• Polarizability: 24.2829 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 96%