(5-formyl-2-methoxyphenyl)boronic acid

• ChemBase ID: 6725
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(c(ccc(c1)C=O)OC)B(O)O
• Canonical SMILES: COc1ccc(cc1B(O)O)C=O
• InChI: InChI=1S/C8H9BO4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5,11-12H,1H3
• InChIKey: NKKNXLPHCRLBDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-formyl-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 5-formyl-2-methoxyphenylboronic acid
• Synonyms: 2-Methoxy-5-formylphenylboronic acid; 2-Methoxy-5-formylbenzeneboronic acid; 3-Borono-p-anisaldehyde; 3-Borono-4-methoxybenzaldehyde; 5-Formyl-2-methoxybenzeneboronic acid; (5-Formyl-2-methoxyphenyl)boronic acid; 5-Formyl-2-methoxyphenylboronic acid; 5-FORMYL-2-METHOXYPHENYLBORONIC ACID; 5-甲酸基-2-甲氧基苯硼酸; 5-醛基-2-甲氧基苯硼酸

Database IDs

• CAS Number: 127972-02-5
• MDL Number: MFCD01319044
• Beilstein Number: 5334095
• PubChem SID: 24873618; 160970032
• PubChem CID: 2734367

CALCULATED PROPERTIES

• Acid pKa: 8.302645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0619202
• LogD (pH = 7.4): 1.0116528
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.97163 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C(lit.); ca 160°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34; 36/37/38
• Safety Statements: 22-26-36/37/39-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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

Product Information

• Purity: 97%; 98%
• Linear Formula: HCOC6H3(OCH3)B(OH)2

DETAILS

Sigma Aldrich - 512257

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