(2-hydroxyphenyl)boronic acid

• ChemBase ID: 32751
• Molecular Formular: C6H7BO3
• Molecular Mass: 137.92898
• Monoisotopic Mass: 138.04882448
• SMILES: c1(c(cccc1)O)B(O)O
• Canonical SMILES: OB(c1ccccc1O)O
• InChI: InChI=1S/C6H7BO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8-10H
• InChIKey: YDMRDHQUQIVWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-hydroxyphenylboronic acid
• Synonyms: 2-Hydroxyphenylboronic acid; 2-Boronophenol; 2-Hydroxybenzeneboronic acid; 2-Hydroxyphenylboronic acid; 2-Hydroxybenzeneboronic acid; 2-羟基苯硼酸

Database IDs

• CAS Number: 89466-08-0
• EC Number: 000-000-0
• MDL Number: MFCD01074581
• Beilstein Number: 2962938
• PubChem SID: 160996058
• PubChem CID: 2773454

CALCULATED PROPERTIES

• Acid pKa: 8.4298315
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3548926
• LogD (pH = 7.4): 1.316811
• Log P: 1.3554
• Molar Refractivity: 32.5844 cm^3
• Polarizability: 14.14591 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185(dec.)°C; ca 185°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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

Product Information

• Purity: 97%; 98%