[4-(benzyloxy)phenyl]boronic acid

• ChemBase ID: 10570
• Molecular Formular: C13H13BO3
• Molecular Mass: 228.05152
• Monoisotopic Mass: 228.09577468
• SMILES: c1c(ccc(c1)B(O)O)OCc1ccccc1
• Canonical SMILES: OB(c1ccc(cc1)OCc1ccccc1)O
• InChI: InChI=1S/C13H13BO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9,15-16H,10H2
• InChIKey: DMJHEIDWSIAXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)phenylboronic acid
• Synonyms: 4-Benzyloxybenzeneboronic acid; 4-Benzyloxyphenylboronic acid; 4-Benzyloxybenzeneboronic acid; (4-(Benzyloxy)phenyl)boronic acid; 4-Benzyloxyphenylboronic acid; 4-(Benzyloxy)-phenylboronsäure; 4-(Benzyloxy)phenylboronic acid; 4-苯甲氧基苯硼酸; 4-苄氧基苯硼酸

Database IDs

• CAS Number: 146631-00-7
• EC Number: 000-000-0
• MDL Number: MFCD01075705
• PubChem SID: 160973877; 24884872
• PubChem CID: 2734314

CALCULATED PROPERTIES

• Acid pKa: 8.87567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1635182
• LogD (pH = 7.4): 3.1494894
• Log P: 3.1637
• Molar Refractivity: 61.6793 cm^3
• Polarizability: 25.645393 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-198°C; 193-199 °C; 198-200°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: ≥95.0%; 97%; 98%
• Linear Formula: C6H5CH2OC6H4B(OH)2

DETAILS

Sigma Aldrich - 666920

General description
May contain varying amounts of anhydride
Packaging
2, 10 g in glass bottle