3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

• ChemBase ID: 87793
• Molecular Formular: C11H18BNO3
• Molecular Mass: 223.07652
• Monoisotopic Mass: 223.13797384
• SMILES: B1(c2c(onc2C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1onc(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
• InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• Synonyms: 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole; 3,5-Dimethylisoxazoleboronic acid pinacol ester; 3,5-Dimethylisoxazole-4-boronic acid pinacol ester; 3,5-Dimethylisoxazole-4-boronic acid, pinacol ester; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole; 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole; 3,5-Dimethylisoxazole-4-boronic acid, pinacol ester 97%; 3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)异噁唑; 3,5-二甲基异噁唑硼酸频哪醇酯; 3,5-二甲基异噁唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 832114-00-8
• MDL Number: MFCD05863910
• PubChem SID: 24883299; 162074833
• PubChem CID: 2758656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5902762
• LogD (pH = 7.4): 2.5902996
• Log P: 2.5903
• Molar Refractivity: 56.8963 cm^3
• Polarizability: 23.529745 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-99°C; 95-99 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• German water hazard class: 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H18BNO3

DETAILS

Sigma Aldrich - 643882

Packaging
1, 5 g in glass bottle