(6-methylnaphthalen-2-yl)boronic acid; formaldehyde

• ChemBase ID: 298270
• Molecular Formular: C12H13BO3
• Molecular Mass: 216.04082
• Monoisotopic Mass: 216.09577468
• SMILES: B(c1ccc2cc(ccc2c1)C)(O)O.C=O
• Canonical SMILES: Cc1ccc2c(c1)ccc(c2)B(O)O.C=O
• InChI: InChI=1S/C11H11BO2.CH2O/c1-8-2-3-10-7-11(12(13)14)5-4-9(10)6-8;1-2/h2-7,13-14H,1H3;1H2
• InChIKey: ZNGGKJQZQRARPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylnaphthalen-2-yl)boronic acid; formaldehyde
• IUPAC Traditional name: 6-methylnaphthalen-2-ylboronic acid; formaldehyde
• Synonyms: 6-Ethoxynaphthalene-2-boronic acid; 6-乙氧基萘-2-硼酸

Database IDs

• CAS Number: 352525-98-5
• MDL Number: MFCD03427009
• PubChem SID: 180683801
• PubChem CID: 73995441

CALCULATED PROPERTIES

• Acid pKa: 8.706052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1089313
• LogD (pH = 7.4): 3.08836
• Log P: 3.1092
• Molar Refractivity: 52.0949 cm^3
• Polarizability: 22.87604 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242°C

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: 98%