2-[3-(propan-2-yl)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 302501
• Molecular Formular: C11H15BO2
• Molecular Mass: 190.0466
• Monoisotopic Mass: 190.11651012
• SMILES: B1(OCCO1)c1cccc(c1)C(C)C
• Canonical SMILES: CC(c1cccc(c1)B1OCCO1)C
• InChI: InChI=1S/C11H15BO2/c1-9(2)10-4-3-5-11(8-10)12-13-6-7-14-12/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: PLCPWJGXPKHMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-isopropylphenyl)-1,3,2-dioxaborolane
• Synonyms: 3-Cumylboronic acid ethylene glycol cyclic ester; [2-(3-Isopropyl)phenyl]-1,3,2-dioxaborolane; 3-Isopropylbenzeneboronic acid ethylene glycol ester; 3-异丙基苯硼酸乙烯 乙二醇酯

Database IDs

• CAS Number: 374537-96-9
• MDL Number: MFCD02093946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1118
• LogD (pH = 7.4): 4.1118
• Log P: 4.1118
• Molar Refractivity: 51.7899 cm^3
• Polarizability: 22.088427 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104°C/0.8mm
• Refractive Index: 1.5140

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%