(2,4-diethoxyphenyl)boronic acid

• ChemBase ID: 141350
• Molecular Formular: C10H15BO4
• Molecular Mass: 210.0347
• Monoisotopic Mass: 210.10633936
• SMILES: B(c1ccc(cc1OCC)OCC)(O)O
• Canonical SMILES: CCOc1ccc(c(c1)OCC)B(O)O
• InChI: InChI=1S/C10H15BO4/c1-3-14-8-5-6-9(11(12)13)10(7-8)15-4-2/h5-7,12-13H,3-4H2,1-2H3
• InChIKey: KTSBUFFGNADTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-diethoxyphenyl)boronic acid
• IUPAC Traditional name: 2,4-diethoxyphenylboronic acid
• Synonyms: 2,4-Diethoxyphenylboronic acid; 2,4-二乙氧基苯硼酸

Database IDs

• CAS Number: 1072952-01-2
• MDL Number: MFCD09265143
• PubChem SID: 162235584; 24885585
• PubChem CID: 16218360

CALCULATED PROPERTIES

• Acid pKa: 8.539152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8190055
• LogD (pH = 7.4): 1.7891268
• Log P: 1.8194
• Molar Refractivity: 53.0271 cm^3
• Polarizability: 22.259481 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-143 °C

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C10H15BO4

DETAILS

Sigma Aldrich - 680680

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle