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

• ChemBase ID: 87269
• Molecular Formular: C12H16BClO2
• Molecular Mass: 238.51824
• Monoisotopic Mass: 238.09318783
• SMILES: B1(c2ccc(cc2)Cl)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3
• InChIKey: NYARTXMDWRAVIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Chlorobenzeneboronic acid, pinacol ester; 4-CHLOROPHENYLBORONIC ACID, PINACOL ESTER; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)chlorobenzene; 4-Chlorophenylboronic acid pinacol ester; 4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)氯苯; 4-氯苯基硼酸频哪醇酯

Database IDs

• CAS Number: 195062-61-4
• MDL Number: MFCD05663875
• PubChem SID: 162074380; 24882508
• PubChem CID: 10633712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4184
• LogD (pH = 7.4): 4.4184
• Log P: 4.4184
• Molar Refractivity: 60.5179 cm^3
• Polarizability: 25.866676 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C(lit.); 50-56°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Hygroscopic/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H16BClO2

DETAILS

Sigma Aldrich - 632724

Packaging
5, 10 g in glass bottle