4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane; formaldehyde

• ChemBase ID: 298094
• Molecular Formular: C19H23BO3
• Molecular Mass: 310.19512
• Monoisotopic Mass: 310.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)c1ccccc1.C=O
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)c1ccccc1.O=C
• InChI: InChI=1S/C18H21BO2.CH2O/c1-17(2)18(3,4)21-19(20-17)16-12-10-15(11-13-16)14-8-6-5-7-9-14;1-2/h5-13H,1-4H3;1H2
• InChIKey: WXPRIOGZCSEFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane; formaldehyde
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane; formaldehyde
• Synonyms: 4,4,5,5-Tetramethyl-2-[4-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane; 4-(Phenoxymethyl)benzeneboronic acid pinacol ester; 4-Benzyloxyphenylboronic acid pinacol ester; 4-Benzyloxybenzeneboronic acid pinacol ester; 4-(苯氧基甲基)苯硼酸频哪酯; 4-苄氧基苯硼酸频哪酯

Database IDs

• CAS Number: 754226-40-9
• MDL Number: MFCD18827485; MFCD04974107
• PubChem SID: 180683625
• PubChem CID: 73995343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5848
• LogD (pH = 7.4): 5.5848
• Log P: 5.5848
• Molar Refractivity: 80.8493 cm^3
• Polarizability: 35.065853 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88°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%; 98%