[4-(2-methoxyethyl)-3,5-dimethylphenyl]boronic acid

• ChemBase ID: 298410
• Molecular Formular: C11H17BO3
• Molecular Mass: 208.06188
• Monoisotopic Mass: 208.1270748
• SMILES: B(c1cc(c(c(c1)C)CCOC)C)(O)O
• Canonical SMILES: COCCc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C11H17BO3/c1-8-6-10(12(13)14)7-9(2)11(8)4-5-15-3/h6-7,13-14H,4-5H2,1-3H3
• InChIKey: FWTNCSSWYVTUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxyethyl)-3,5-dimethylphenyl]boronic acid
• IUPAC Traditional name: 4-(2-methoxyethyl)-3,5-dimethylphenylboronic acid
• Synonyms: 3,5-Dimethyl-4-n-propoxybenzeneboronic acid; 3,5-二甲基-4-正丙氧基苯硼酸

Database IDs

• CAS Number: 357611-51-9
• MDL Number: MFCD05865178
• PubChem SID: 180683941
• PubChem CID: 73995568

CALCULATED PROPERTIES

• Acid pKa: 8.856288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5687099
• LogD (pH = 7.4): 2.5540519
• Log P: 2.5689
• Molar Refractivity: 57.008 cm^3
• Polarizability: 23.19742 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-173°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: 98%