2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 90040
• Molecular Formular: C14H23BO2
• Molecular Mass: 234.14222
• Monoisotopic Mass: 234.17911038
• SMILES: O1C(C(C)(OB1C1=CCC(C=C1)(C)C)C)(C)C
• Canonical SMILES: CC1(C)CC=C(C=C1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BO2/c1-12(2)9-7-11(8-10-12)15-16-13(3,4)14(5,6)17-15/h7-9H,10H2,1-6H3
• InChIKey: CJBWRIUXENKJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4,4-Dimethylcyclohexa-1,5-dienylboronic acid, pinacol ester 96%; 2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4,4-Dimethylcyclohexa-1,5-diene-1-boronic acid pinacol ester; 4,4-DIMETHYLCYCLOHEXA-1,5-DIENYLBORONIC ACID PINACOL ESTER; 4,4-二甲基环己基-1,5-二烯-1-硼酸频哪酯

Database IDs

• CAS Number: 871333-97-0
• MDL Number: MFCD07363842
• PubChem SID: 162076895
• PubChem CID: 44119647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7243
• LogD (pH = 7.4): 3.7243
• Log P: 3.7243
• Molar Refractivity: 68.4294 cm^3
• Polarizability: 27.963047 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C; 32-34°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 96%; 98%