(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid

• ChemBase ID: 87667
• Molecular Formular: C15H23BO2
• Molecular Mass: 246.15292
• Monoisotopic Mass: 246.17911038
• SMILES: B(c1cc2c(cc1C)C(CCC2(C)C)(C)C)(O)O
• Canonical SMILES: OB(c1cc2c(cc1C)C(C)(C)CCC2(C)C)O
• InChI: InChI=1S/C15H23BO2/c1-10-8-11-12(9-13(10)16(17)18)15(4,5)7-6-14(11,2)3/h8-9,17-18H,6-7H2,1-5H3
• InChIKey: CHQAGZBOYKWZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-ylboronic acid
• Synonyms: 3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-ylboronic acid 95%; 3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalene-2-boronic acid; (3,5,5,8,8-PentaMethyl-5,6,7,8-tetrahydronaphthalen-2-yl)boronic acid; 3,5,5,8,8-五甲基-5,6,7,8-四氢萘-2-硼酸

Database IDs

• CAS Number: 169126-64-1
• MDL Number: MFCD08436043
• PubChem SID: 162074707
• PubChem CID: 10037535

CALCULATED PROPERTIES

• Acid pKa: 8.8976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8572273
• LogD (pH = 7.4): 4.8438783
• Log P: 4.8574
• Molar Refractivity: 71.1743 cm^3
• Polarizability: 29.159626 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201°C; 198-201°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 95%; 97%