(4-hydroxy-2-methylphenyl)boronic acid

• ChemBase ID: 32871
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: c1(c(cc(cc1)O)C)B(O)O
• Canonical SMILES: Oc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C7H9BO3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9-11H,1H3
• InChIKey: OYIYNIONWDBJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-hydroxy-2-methylphenyl)boronic acid
• IUPAC Traditional name: 4-hydroxy-2-methylphenylboronic acid
• Synonyms: 4-Borono-3-methylphenol; 2-Borono-5-hydroxytoluene; 4-Hydroxy-2-methylbenzeneboronic acid; 4-Hydroxy-2-methylphenylboronic acid; 4-Hydroxy-2-methylbenzeneboronic acid; 4-羟基-2-甲基苯硼酸

Database IDs

• CAS Number: 493035-82-8
• MDL Number: MFCD03788424
• PubChem SID: 160996178
• PubChem CID: 2773448

CALCULATED PROPERTIES

• Acid pKa: 8.548646
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8222133
• LogD (pH = 7.4): 1.7926716
• Log P: 1.8226
• Molar Refractivity: 37.6256 cm^3
• Polarizability: 15.905739 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 100-104°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 98%