(4-ethoxy-2-methylphenyl)boronic acid

• ChemBase ID: 32852
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: c1(c(cc(cc1)OCC)C)B(O)O
• Canonical SMILES: CCOc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-3-13-8-4-5-9(10(11)12)7(2)6-8/h4-6,11-12H,3H2,1-2H3
• InChIKey: MBEQXBKSJCOKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2-methylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2-methylphenylboronic acid
• Synonyms: 4-Ethoxy-2-methylbenzeneboronic acid 98%; 4-Ethoxy-2-methylphenylboronic acid; 4-Ethoxy-2-methylphenylboronic acid; 4-乙氧基-2-甲基苯硼酸

Database IDs

• CAS Number: 313545-31-2
• MDL Number: MFCD04115659
• PubChem SID: 24881539; 160996159
• PubChem CID: 16217476

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 2.196646
• LogD (pH = 7.4): 2.184734
• Log P: 2.1968
• Molar Refractivity: 46.8565 cm^3
• Polarizability: 19.655186 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.947803
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 162-164°C; 163-168 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C2H5OC6H3(CH3)B(OH)2

DETAILS

Sigma Aldrich - 594830

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 5 g in glass bottle