2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 290747
• Molecular Formular: C16H22BBrO3
• Molecular Mass: 353.05908
• Monoisotopic Mass: 352.08453696
• SMILES: CC1(C)C(C)(C)OB(c2cc(OCC3CC3)cc(Br)c2)O1
• Canonical SMILES: Brc1cc(OCC2CC2)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H22BBrO3/c1-15(2)16(3,4)21-17(20-15)12-7-13(18)9-14(8-12)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: UJZRFGSKTCMGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-bromo-5-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(3-Bromo-5-(cyclopropylmethoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1218789-49-1
• PubChem SID: 180676278
• PubChem CID: 46739682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1494
• LogD (pH = 7.4): 5.1494
• Log P: 5.1494
• Molar Refractivity: 81.7411 cm^3
• Polarizability: 34.045364 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%