2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane

• ChemBase ID: 77164
• Molecular Formular: C13H19BO3
• Molecular Mass: 234.09916
• Monoisotopic Mass: 234.14272487
• SMILES: O(c1ccc(cc1)B1OC(CC(O1)(C)C)C)C
• Canonical SMILES: COc1ccc(cc1)B1OC(C)CC(O1)(C)C
• InChI: InChI=1S/C13H19BO3/c1-10-9-13(2,3)17-14(16-10)11-5-7-12(15-4)8-6-11/h5-8,10H,9H2,1-4H3
• InChIKey: LXPXXDGLEYPUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(4-Methoxyphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane; 4-(4,4,6-Trimethyl-1,3,2-dioxaborinan-2-yl)anisole; 4-Methoxybenzeneboronic acid, hexylene glycol ester

Database IDs

• CAS Number: 934558-31-3
• MDL Number: MFCD08436974
• PubChem SID: 162042038
• PubChem CID: 44118745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6216
• LogD (pH = 7.4): 3.6216
• Log P: 3.6216
• Molar Refractivity: 62.4035 cm^3
• Polarizability: 26.516562 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon