[4-(naphthalen-1-yl)naphthalen-1-yl]boronic acid

• ChemBase ID: 288855
• Molecular Formular: C20H15BO2
• Molecular Mass: 298.1429
• Monoisotopic Mass: 298.11651012
• SMILES: OB(c1c2ccccc2c(c2c3ccccc3ccc2)cc1)O
• Canonical SMILES: OB(c1ccc(c2c1cccc2)c1cccc2c1cccc2)O
• InChI: InChI=1S/C20H15BO2/c22-21(23)20-13-12-18(17-9-3-4-10-19(17)20)16-11-5-7-14-6-1-2-8-15(14)16/h1-13,22-23H
• InChIKey: GKRWMBPEFXXULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(naphthalen-1-yl)naphthalen-1-yl]boronic acid
• IUPAC Traditional name: 4-(naphthalen-1-yl)naphthalen-1-ylboronic acid
• Synonyms: [1,1'-Binaphthalen]-4-ylboronic acid; 4-(1-Naphthyl)naphthalene-1-boronic acid; 4-(1-萘基)萘-1-硼酸

Database IDs

• CAS Number: 363607-69-6
• MDL Number: MFCD16294426
• PubChem SID: 180674386
• PubChem CID: 45382257

CALCULATED PROPERTIES

• Acid pKa: 8.606527
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.3282623
• LogD (pH = 7.4): 5.30255
• Log P: 5.3286
• Molar Refractivity: 88.6401 cm^3
• Polarizability: 39.889893 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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+%; 98%