2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 75741
• Molecular Formular: C14H18BClO2
• Molecular Mass: 264.55552
• Monoisotopic Mass: 264.1088379
• SMILES: Clc1ccc(cc1)C(=C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: C=C(c1ccc(cc1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
• InChIKey: JGSGBFKOANEXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-Chloro-alpha-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene; 2-[1-(4-Chlorophenyl)ethen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-(4-Chlorophenyl)vinylboronic acid, pinacol ester; 2-(1-(4-Chlorophenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-(4-Chlorophenyl)vinylboronic acid pinacol ester; 1-(4-氯苯基)乙烯基硼酸频哪酯

Database IDs

• CAS Number: 850567-54-3
• MDL Number: MFCD06659924
• PubChem SID: 162040659
• PubChem CID: 44118526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3162
• LogD (pH = 7.4): 4.3162
• Log P: 4.3162
• Molar Refractivity: 70.1156 cm^3
• Polarizability: 29.389864 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 53-56°C

Safety Information

• Storage Warning: Harmful/Irritant/Store at -20°C/Store under Argon
• 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: 97%; 98%