(2-methyl-4-phenylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298397
• Molecular Formular: C14H15BO3
• Molecular Mass: 242.0781
• Monoisotopic Mass: 242.11142474
• SMILES: B(c1ccc(cc1C)c1ccccc1)(O)O.C=O
• Canonical SMILES: OB(c1ccc(cc1C)c1ccccc1)O.C=O
• InChI: InChI=1S/C13H13BO2.CH2O/c1-10-9-12(7-8-13(10)14(15)16)11-5-3-2-4-6-11;1-2/h2-9,15-16H,1H3;1H2
• InChIKey: SDQUMOXOFHTIST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-4-phenylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 2-methyl-4-phenylphenylboronic acid; formaldehyde
• Synonyms: 4-Benzyloxy-2-methylphenylboronic acid; 5-Benzyloxytoluene-2-boronic acid; 4-Benzyloxy-2-methylbenzeneboronic acid; 4-苄氧基-2-甲基苯硼酸

Database IDs

• CAS Number: 847560-49-0
• MDL Number: MFCD03788404
• PubChem SID: 180683928
• PubChem CID: 73995557

CALCULATED PROPERTIES

• Acid pKa: 8.826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.791196
• LogD (pH = 7.4): 3.7754986
• Log P: 3.7914
• Molar Refractivity: 60.7809 cm^3
• Polarizability: 26.342226 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-158°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%