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

• ChemBase ID: 74790
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: O1C(C)(C)C(C)(C)OB1c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3
• InChIKey: RHKRIDVZGAXYQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Isocyanatobenzeneboronic acid, pinacol ester 95%; 4-Isocyanatobenzeneboronic acid pinacol ester; (4-ISOCYANATOPHENYL)BORONIC ACID, PINACOL ESTER; 4-异氰基苯硼酸频哪酯

Database IDs

• CAS Number: 380430-64-8
• MDL Number: MFCD03411942
• PubChem SID: 162039708
• PubChem CID: 2773474

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: 26.306517 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-168°C; 162-168°C

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Moisture Sensitive
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95%; 98%