(2-ethoxy-5-methylphenyl)boronic acid

• ChemBase ID: 32702
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: c1(c(ccc(c1)C)OCC)B(O)O
• Canonical SMILES: CCOc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C9H13BO3/c1-3-13-9-5-4-7(2)6-8(9)10(11)12/h4-6,11-12H,3H2,1-2H3
• InChIKey: KBGGTPGSWHNQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-ethoxy-5-methylphenylboronic acid
• Synonyms: 2-Ethoxy-5-methylbenzeneboronic acid 95%; 2-Ethoxy-5-methylphenylboronic acid; 2-Ethoxy-5-methylphenylboronic acid; 2-Ethoxy-5-methylbenzeneboronic acid; 2-乙氧基-5-甲基苯硼酸

Database IDs

• CAS Number: 123291-97-4
• MDL Number: MFCD00196832
• PubChem SID: 24880371; 160996009
• PubChem CID: 4615191

CALCULATED PROPERTIES

• Acid pKa: 8.43333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1962967
• LogD (pH = 7.4): 2.158531
• Log P: 2.1968
• Molar Refractivity: 46.8565 cm^3
• Polarizability: 19.656094 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94 °C(lit.); 98-101°C; 98-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H3CH3OCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 567493

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