(2-ethoxy-3-formyl-5-methylphenyl)boronic acid

• ChemBase ID: 151679
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: B(c1cc(cc(c1OCC)C=O)C)(O)O
• Canonical SMILES: CCOc1c(C=O)cc(cc1B(O)O)C
• InChI: InChI=1S/C10H13BO4/c1-3-15-10-8(6-12)4-7(2)5-9(10)11(13)14/h4-6,13-14H,3H2,1-2H3
• InChIKey: PICMLDFIWSDJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-3-formyl-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-3-formyl-5-methylphenylboronic acid
• Synonyms: 2-Ethoxy-3-formyl-5-methylphenylboronic acid; 2-乙氧基-3-甲酰基-5-甲基苯基硼酸

Database IDs

• CAS Number: 480424-54-2
• MDL Number: MFCD08276749
• PubChem SID: 162245829; 24880361
• PubChem CID: 16217235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8716637
• LogD (pH = 7.4): 1.8244461
• Log P: 1.8723
• Molar Refractivity: 53.4405 cm^3
• Polarizability: 21.566767 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.331415

PROPERTIES

Physical Property

• Melting Point: 122-126 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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 1759 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C6H2CHOCH3OCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 567329

Other Notes
Contains varying amounts of anhydride
Packaging
5 g in glass bottle