2,6-dichloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol

• ChemBase ID: 78280
• Molecular Formular: C11H13BCl2O3
• Molecular Mass: 274.93612
• Monoisotopic Mass: 274.03348004
• SMILES: Clc1cc(cc(c1O)Cl)B1OCC(CO1)(C)C
• Canonical SMILES: CC1(C)COB(OC1)c1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C11H13BCl2O3/c1-11(2)5-16-12(17-6-11)7-3-8(13)10(15)9(14)4-7/h3-4,15H,5-6H2,1-2H3
• InChIKey: UOJVAXKSQOASMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol
• IUPAC Traditional name: 2,6-dichloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol
• Synonyms: 2,6-Dichloro-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenol; 3,5-Dichloro-4-hydroxybenzeneboronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104345
• PubChem CID: 51341946

CALCULATED PROPERTIES

• Acid pKa: 5.6803284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.609989
• LogD (pH = 7.4): 3.157272
• Log P: 4.8294
• Molar Refractivity: 62.8143 cm^3
• Polarizability: 26.59908 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon