[2-(ethoxymethyl)phenyl]boronic acid

• ChemBase ID: 298398
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccccc1COCC)(O)O
• Canonical SMILES: CCOCc1ccccc1B(O)O
• InChI: InChI=1S/C9H13BO3/c1-2-13-7-8-5-3-4-6-9(8)10(11)12/h3-6,11-12H,2,7H2,1H3
• InChIKey: SVBVDEHEAYWGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethoxymethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(ethoxymethyl)phenylboronic acid
• Synonyms: 2-(Ethoxymethyl)benzeneboronic acid; 2-ETHOXYMETHYLPHENYLBORONIC ACID; 2-(乙氧基甲基)苯硼酸

Database IDs

• CAS Number: 871329-56-5
• MDL Number: MFCD07363844
• PubChem SID: 180683929
• PubChem CID: 23005409

CALCULATED PROPERTIES

• Acid pKa: 8.625969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7249769
• LogD (pH = 7.4): 1.700359
• Log P: 1.7253
• Molar Refractivity: 46.9192 cm^3
• Polarizability: 19.742239 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°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: 97%; 98%