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

• ChemBase ID: 291452
• Molecular Formular: C16H21BClFO3
• Molecular Mass: 326.5985432
• Monoisotopic Mass: 326.12563083
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC3CC3)c(Cl)cc2F)O1
• Canonical SMILES: Fc1cc(Cl)c(cc1B1OC(C(O1)(C)C)(C)C)OCC1CC1
• InChI: InChI=1S/C16H21BClFO3/c1-15(2)16(3,4)22-17(21-15)11-7-14(12(18)8-13(11)19)20-9-10-5-6-10/h7-8,10H,5-6,9H2,1-4H3
• InChIKey: JPKOOSAIHYNUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-5-(cyclopropylmethoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-chloro-5-(cyclopropylmethoxy)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Chloro-5-(cyclopropylmethoxy)-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1256360-17-4
• MDL Number: MFCD16295122
• PubChem SID: 180676983
• PubChem CID: 53217238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0151
• LogD (pH = 7.4): 5.0151
• Log P: 5.0151
• Molar Refractivity: 79.1395 cm^3
• Polarizability: 32.90768 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%