(4-ethoxy-3-formylphenyl)boronic acid

• ChemBase ID: 140350
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: B(c1ccc(c(c1)C=O)OCC)(O)O
• Canonical SMILES: CCOc1ccc(cc1C=O)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-6,12-13H,2H2,1H3
• InChIKey: ODRRAKCLFURNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-formylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-3-formylphenylboronic acid
• Synonyms: (4-Ethoxy-3-formylphenyl)boronic acid; 4-Ethoxy-3-formylphenylboronic acid; 3-FORMYL-4-ETHOXYPHENYLBORONIC ACID; 4-乙氧基-3-甲酰基苯硼酸

Database IDs

• CAS Number: 480424-63-3
• MDL Number: MFCD06801740
• PubChem SID: 162234594; 24885396
• PubChem CID: 16218323

CALCULATED PROPERTIES

• Acid pKa: 8.769427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4048678
• LogD (pH = 7.4): 1.3870318
• Log P: 1.4051
• Molar Refractivity: 48.3993 cm^3
• Polarizability: 19.804966 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-189 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 95+%; 98%
• Linear Formula: C6H3OCH2CH3CHOB(OH)2

DETAILS

Sigma Aldrich - 677817

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