(3,4,5-trimethylphenyl)boronic acid; formaldehyde

• ChemBase ID: 298241
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1cc(c(c(c1)C)C)C)(O)O.C=O
• Canonical SMILES: OB(c1cc(C)c(c(c1)C)C)O.C=O
• InChI: InChI=1S/C9H13BO2.CH2O/c1-6-4-9(10(11)12)5-7(2)8(6)3;1-2/h4-5,11-12H,1-3H3;1H2
• InChIKey: PEWNHUQIGBWHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trimethylphenyl)boronic acid; formaldehyde
• IUPAC Traditional name: 3,4,5-trimethylphenylboronic acid; formaldehyde
• Synonyms: 4-Ethoxy-3,5-dimethylphenylboronic acid; 3,5-Dimethyl-4-ethoxybenzeneboronic acid; 3,5-二甲基-4-乙氧基苯硼酸

Database IDs

• CAS Number: 850568-59-1
• MDL Number: MFCD02179463
• PubChem SID: 180683772
• PubChem CID: 73995423

CALCULATED PROPERTIES

• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.891669
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0412247
• LogD (pH = 7.4): 3.0276954
• Log P: 3.0414
• Molar Refractivity: 45.7271 cm^3
• Polarizability: 18.829464 Å^3

PROPERTIES

Physical Property

• Melting Point: 210-212°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%