(3-formyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 32809
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(c(c(ccc1)C=O)OC)B(O)O
• Canonical SMILES: O=Cc1cccc(c1OC)B(O)O
• InChI: InChI=1S/C8H9BO4/c1-13-8-6(5-10)3-2-4-7(8)9(11)12/h2-5,11-12H,1H3
• InChIKey: DUROSIJIMLRFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-formyl-2-methoxyphenylboronic acid
• Synonyms: 3-Formyl-2-methoxyphenylboronic acid; 3-Formyl-2-methoxybenzeneboronic acid 98%; 3-Formyl-2-methoxyphenylboronic acid; 3-Borono-o-anisaldehyde; 3-Borono-2-methoxybenzaldehyde; 3-Formyl-2-methoxybenzeneboronic acid; 3-醛基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 480424-49-5
• MDL Number: MFCD08689486
• PubChem SID: 160996116; 24884782
• PubChem CID: 16218167

CALCULATED PROPERTIES

• Acid pKa: 8.320757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0619478
• LogD (pH = 7.4): 1.0136214
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.97403 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C; 122-125°C; 124-128 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H9BO4

DETAILS

Sigma Aldrich - 666157

Other Notes
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of formyl-substituted aryl MIDA boronates1
• Preparation of indolylamino phenylthienopyridine carbonitrile PKCθ inhibitors2