phenyl N-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

• ChemBase ID: 301672
• Molecular Formular: C19H21BFNO4
• Molecular Mass: 357.1837432
• Monoisotopic Mass: 357.15476678
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)NC(=O)Oc1ccccc1)F
• Canonical SMILES: O=C(Oc1ccccc1)Nc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C19H21BFNO4/c1-18(2)19(3,4)26-20(25-18)15-11-10-13(12-16(15)21)22-17(23)24-14-8-6-5-7-9-14/h5-12H,1-4H3,(H,22,23)
• InChIKey: KELNKADYNHJFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• IUPAC Traditional name: phenyl N-[3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• Synonyms: 2-Fluoro-4-(phenoxycarbonylamino)benzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419258

CALCULATED PROPERTIES

• Acid pKa: 12.278903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6724
• LogD (pH = 7.4): 5.6723943
• Log P: 5.6724
• Molar Refractivity: 92.1937 cm^3
• Polarizability: 36.97325 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%