(3-methoxy-4-methylphenyl)boronic acid

• ChemBase ID: 32814
• Molecular Formular: C8H11BO3
• Molecular Mass: 165.98214
• Monoisotopic Mass: 166.08012461
• SMILES: c1(cc(c(cc1)C)OC)B(O)O
• Canonical SMILES: COc1cc(ccc1C)B(O)O
• InChI: InChI=1S/C8H11BO3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5,10-11H,1-2H3
• InChIKey: UMGAGEBOUIODFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxy-4-methylphenyl)boronic acid
• IUPAC Traditional name: 3-methoxy-4-methylphenylboronic acid
• Synonyms: 3-Methoxy-4-methylphenylboronic acid; 3-Methoxy-4-methylphenylboronic acid; 3-Methoxy-p-tolylboronic acid; 3-Methoxy-4-methylbenzeneboronic acid; 3-甲氧基-4-甲苯硼酸

Database IDs

• CAS Number: 1120364-10-4; 917757-15-4
• MDL Number: MFCD08274479
• PubChem SID: 160996121
• PubChem CID: 24901778

CALCULATED PROPERTIES

• Acid pKa: 8.771744
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.854069
• LogD (pH = 7.4): 1.8363259
• Log P: 1.8543
• Molar Refractivity: 42.1079 cm^3
• Polarizability: 17.81583 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-194°C

Safety Information

• Storage Warning: IRRITANT
• 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%