2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 75744
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: N(=C=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C=Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(8-10)15-9-16/h5-8H,1-4H3
• InChIKey: VSAATWKRRDGVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(3-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-Isocyanatobenzeneboronic acid pinacol ester; 3-Isocyanatobenzeneboronic acid, pinacol ester; 3-异氰酰苯硼酸频哪酯

Database IDs

• CAS Number: 787591-43-9
• MDL Number: MFCD06659827
• PubChem SID: 162040662
• PubChem CID: 44118747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7476
• LogD (pH = 7.4): 3.7476
• Log P: 3.7476
• Molar Refractivity: 64.7851 cm^3
• Polarizability: 26.306154 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 32-36°C
• Boiling Point: 100-105°C/2mm

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%