(3-formylphenyl)boronic acid

• ChemBase ID: 8354
• Molecular Formular: C7H7BO3
• Molecular Mass: 149.93968
• Monoisotopic Mass: 150.04882448
• SMILES: C(=O)c1cc(B(O)O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H
• InChIKey: HJBGZJMKTOMQRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-formylphenyl)boronic acid
• IUPAC Traditional name: 3-formylphenylboronic acid
• Synonyms: 3-Formylphenylboronic acid; 3-Formylbenzeneboronic acid; (3-Formylbenzene)boronic acid; m-formyl-benzeneboronic acid; m-Formylphenylboronic acid; 3-(Dihydroxyboryl)benzaldehyde; 3-Formylphenylboronic acid; 3-Boronobenzaldehyde; 3-Formylbenzeneboronic acid; 3-Formylphenylboronic acid; 3-(dihydroxyboranyl)benzaldehyde; 3-甲醛基苯硼酸; 3-醛基苯硼酸; 间醛基苯硼酸; 3-甲酰基苯硼酸

Database IDs

• CAS Number: 87199-16-4
• EC Number: 000-000-0
• MDL Number: MFCD00161356
• Beilstein Number: 3030769
• PubChem SID: 160971661; 24871376; 24867694
• PubChem CID: 2734356

CALCULATED PROPERTIES

• Acid pKa: 8.6348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3149835
• LogD (pH = 7.4): 1.2908472
• Log P: 1.3153
• Molar Refractivity: 37.1875 cm^3
• Polarizability: 15.431584 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113 °C; 109-113°C; 109-113°C; 181-183°C; 182-186 °C
• Hydrophobicity(logP): 0.948

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under Argon/Keep Cold; IRRITANT, MOISTURE SENSITIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• 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 3261 8/PG 3

Product Information

• Purity: ≥90% (CH); 95%; 97%; 98%
• Grade: technical
• Linear Formula: HCOC6H4B(OH)2

DETAILS

Sigma Aldrich - 441651

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle
Application
Reagent used:
• To study the effects of boronic acid on fluoride-selective chemosignaling behavior of merocyanine dye1
• As exciton-coupled CD probes for epigallocatechin gallate2Biological inhibitor of γ-glutamyltranspeptidase3Reactant involved in:
• Palladium-catalyzed homocoupling4
• Suzuki coupling reactions5

Sigma Aldrich - 47746

Other Notes
Contains varying amounts of anhydride
Application
Reagent used:
• To study the effects of boronic acid on fluoride-selective chemosignaling behavior of merocyanine dye1
• As exciton-coupled CD probes for epigallocatechin gallate2Biological inhibitor of γ-glutamyltranspeptidase3Reactant involved in:
• Palladium-catalyzed homocoupling4
• Suzuki coupling reactions5