[4-(hydroxymethyl)-2,6-dimethylphenyl]boronic acid

• ChemBase ID: 298426
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1c(cc(cc1C)CO)C)(O)O
• Canonical SMILES: OCc1cc(C)c(c(c1)C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-3-8(5-11)4-7(2)9(6)10(12)13/h3-4,11-13H,5H2,1-2H3
• InChIKey: BGGDJNYSKZIBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)-2,6-dimethylphenyl]boronic acid
• IUPAC Traditional name: 4-(hydroxymethyl)-2,6-dimethylphenylboronic acid
• Synonyms: 4-Methoxy-2,6-dimethylphenylboronic acid; 4-Methoxy-2,6-dimethylbenzeneboronic acid; 4-甲氧基-2,6-二甲基苯硼酸

Database IDs

• CAS Number: 361543-99-9
• MDL Number: MFCD03452755
• PubChem SID: 180683957
• PubChem CID: 73995579

CALCULATED PROPERTIES

• Acid pKa: 8.880123
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.73872
• LogD (pH = 7.4): 1.7248319
• Log P: 1.7389
• Molar Refractivity: 47.5018 cm^3
• Polarizability: 19.516998 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 95%