(3,4,5-trimethoxyphenyl)boronic acid

• ChemBase ID: 86959
• Molecular Formular: C9H13BO5
• Molecular Mass: 212.00752
• Monoisotopic Mass: 212.08560392
• SMILES: B(c1cc(c(c(c1)OC)OC)OC)(O)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)B(O)O
• InChI: InChI=1S/C9H13BO5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5,11-12H,1-3H3
• InChIKey: RULQUTYJXDLRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trimethoxyphenyl)boronic acid
• IUPAC Traditional name: 3,4,5-trimethoxyphenylboronic acid
• Synonyms: 3,4,5-Trimethoxyphenylboronic acid; 3,4,5-Trimethoxybenzeneboronic acid; 3,4,5-Trimethoxybenzeneboronic acid; 3,4,5-Trimethoxyphenylboronic acid; 3,4,5-Trimethoxyphenylboronic acid; 3,4,5-Trimethoxybenzeneboronic acid; 3,4,5-三甲氧基苯硼酸

Database IDs

• CAS Number: 182163-96-8; 144432-85-9
• EC Number: 000-000-0
• MDL Number: MFCD01075676
• Beilstein Number: 8205051
• PubChem SID: 162074075; 24883849
• PubChem CID: 2734390

CALCULATED PROPERTIES

• Acid pKa: 8.690504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88142157
• LogD (pH = 7.4): 0.860119
• Log P: 0.8817
• Molar Refractivity: 49.9931 cm^3
• Polarizability: 21.133 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230 °C(lit.); 244-247°C; ca 245°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: ≥95.0%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H13BO5

DETAILS

Sigma Aldrich - 651648

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle