2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenol

• ChemBase ID: 296406
• Molecular Formular: C15H23BO3
• Molecular Mass: 262.15232
• Monoisotopic Mass: 262.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCCc1ccccc1O
• Canonical SMILES: Oc1ccccc1CCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BO3/c1-14(2)15(3,4)19-16(18-14)11-7-9-12-8-5-6-10-13(12)17/h5-6,8,10,17H,7,9,11H2,1-4H3
• InChIKey: KQYHREMMWZUJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenol
• IUPAC Traditional name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]phenol
• Synonyms: 2-[3-(2-Hydroxyphenyl)propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-(2-Hydroxyphenyl)propylboronic acid pinacol ester; 3-(2-羟苯基)丙基硼酸频哪酯

Database IDs

• MDL Number: MFCD09953481
• PubChem SID: 180681937
• PubChem CID: 46739061

CALCULATED PROPERTIES

• Acid pKa: 10.298974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.364293
• LogD (pH = 7.4): 4.363754
• Log P: 4.3643
• Molar Refractivity: 71.897 cm^3
• Polarizability: 30.073086 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%