(6-ethoxynaphthalen-2-yl)boronic acid

• ChemBase ID: 87718
• Molecular Formular: C12H13BO3
• Molecular Mass: 216.04082
• Monoisotopic Mass: 216.09577468
• SMILES: B(c1cc2ccc(cc2cc1)OCC)(O)O
• Canonical SMILES: CCOc1ccc2c(c1)ccc(c2)B(O)O
• InChI: InChI=1S/C12H13BO3/c1-2-16-12-6-4-9-7-11(13(14)15)5-3-10(9)8-12/h3-8,14-15H,2H2,1H3
• InChIKey: INXXVGFSXYJGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethoxynaphthalen-2-yl)boronic acid
• IUPAC Traditional name: 6-ethoxynaphthalen-2-ylboronic acid
• Synonyms: 6-Ethoxy-2-naphthaleneboronic acid; 6-Ethoxynaphthalene-2-boronic acid 98%; 6-ethoxy-2-Naphthaleneboronic acid; 6-乙氧基-2-萘硼酸

Database IDs

• CAS Number: 352525-98-5
• MDL Number: MFCD03427009
• PubChem SID: 24874234; 162074758
• PubChem CID: 4641693

CALCULATED PROPERTIES

• Acid pKa: 8.706501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7315316
• LogD (pH = 7.4): 2.7109811
• Log P: 2.7318
• Molar Refractivity: 58.2655 cm^3
• Polarizability: 25.427187 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-255 °C(lit.); 252-255°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C10H6OCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 521906

General description
Contains varying amounts of anhydride.
Packaging
5 g in glass bottle