5,5-dimethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborinane

• ChemBase ID: 302495
• Molecular Formular: C15H17BO2
• Molecular Mass: 240.10528
• Monoisotopic Mass: 240.13216018
• SMILES: B1(OCC(CO1)(C)C)c1cccc2c1cccc2
• Canonical SMILES: CC1(C)COB(OC1)c1cccc2c1cccc2
• InChI: InChI=1S/C15H17BO2/c1-15(2)10-17-16(18-11-15)14-9-5-7-12-6-3-4-8-13(12)14/h3-9H,10-11H2,1-2H3
• InChIKey: VWRKQVBSFBSIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborinane
• Synonyms: 1-Naphthaleneboronic acid neopentyl glycol ester; 1-萘硼酸新戊二醇酯

Database IDs

• CAS Number: 22871-77-8
• MDL Number: MFCD01318167
• Beilstein Number: 3053756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.08
• LogD (pH = 7.4): 5.08
• Log P: 5.08
• Molar Refractivity: 67.674 cm^3
• Polarizability: 29.756683 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%