4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane

• ChemBase ID: 298218
• Molecular Formular: C17H27BN2O3
• Molecular Mass: 318.21888
• Monoisotopic Mass: 318.21147313
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C.CCN=O.C=C=N
• Canonical SMILES: Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C.O=NCC.C=C=N
• InChI: InChI=1S/C13H19BO2.C2H5NO.C2H3N/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14;1-2-3-4;1-2-3/h6-9H,1-5H3;2H2,1H3;3H,1H2
• InChIKey: YJPNMILMMOEKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane; ethenimine; nitrosoethane
• Synonyms: 1,1-Diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea; 4-(3-Diethylureido)benzeneboronic acid pinacol ester; 4-(3-二乙基酰脲)苯硼酸频哪酯

Database IDs

• CAS Number: 874290-94-5
• MDL Number: MFCD08689494
• PubChem SID: 180683749
• PubChem CID: 73995405

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3676
• LogD (pH = 7.4): 4.3676
• Log P: 4.3676
• Molar Refractivity: 60.7543 cm^3
• Polarizability: 25.781185 Å^3
• Polar Surface Area: 18.46 Å^2

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%