(6-hydroxynaphthalen-2-yl)boronic acid

• ChemBase ID: 76521
• Molecular Formular: C10H9BO3
• Molecular Mass: 187.98766
• Monoisotopic Mass: 188.06447455
• SMILES: B(c1cc2ccc(cc2cc1)O)(O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)B(O)O
• InChI: InChI=1S/C10H9BO3/c12-10-4-2-7-5-9(11(13)14)3-1-8(7)6-10/h1-6,12-14H
• InChIKey: SNJANQMHRGSHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-hydroxynaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 6-hydroxynaphthalen-2-ylboronic acid
• Synonyms: 6-Hydroxynaphthalene-2-boronic acid 98%; 6-Hydroxynaphthalene-2-boronic acid; 6-HYDROXY-2-NAPHTHALENEBORONIC ACID; 6-羟基萘-2-硼酸

Database IDs

• CAS Number: 173194-95-1
• MDL Number: MFCD00092986
• PubChem SID: 162041425
• PubChem CID: 4349738

CALCULATED PROPERTIES

• Acid pKa: 8.669752
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.357308
• LogD (pH = 7.4): 2.3349006
• Log P: 2.3576
• Molar Refractivity: 49.0346 cm^3
• Polarizability: 21.65996 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-224°C; 218-224°C

Safety Information

• Storage Warning: Harmful/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: 98%