(dimethyl-1,2-oxazol-4-yl)boronic acid

• ChemBase ID: 8460
• Molecular Formular: C5H8BNO3
• Molecular Mass: 140.93292
• Monoisotopic Mass: 141.05972352
• SMILES: o1nc(c(c1C)B(O)O)C
• Canonical SMILES: OB(c1c(C)noc1C)O
• InChI: InChI=1S/C5H8BNO3/c1-3-5(6(8)9)4(2)10-7-3/h8-9H,1-2H3
• InChIKey: DIIFZCPZIRQDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,2-oxazol-4-yl)boronic acid
• IUPAC Traditional name: dimethyl-1,2-oxazol-4-ylboronic acid
• Synonyms: 3,5-dimethyl-4-isoxazolylboronic acid(contains upto 30% boronic anhydride); 3,5-Dimethylisoxazol-4-yl-4-boronic acid; (3,5-dimethylisoxazol-4-yl)boronic acid; 3,5-Dimethylisoxazole-4-boronic acid; 3,5-Dimethylisoxazole-4-boronic acid; 4-Borono-3,5-dimethylisoxazole; 3,5-Dimethyl-1,2-oxazole-4-boronic acid; 3,5-dimethyl-4-isoxazolylboronic acid; 3,5-二甲基异唑-4-硼酸

Database IDs

• CAS Number: 16114-47-9
• MDL Number: MFCD02677945
• PubChem SID: 160971767
• PubChem CID: 2734346

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.7510743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32725903
• LogD (pH = 7.4): 0.17015918
• Log P: 0.3297
• Molar Refractivity: 31.7867 cm^3
• Polarizability: 13.128965 Å^3
• Polar Surface Area: 66.49 Å^2

PROPERTIES

Physical Property

• Melting Point: 106-108°C; 82-86 °C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: nwg
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C5H8BNO3

DETAILS

Sigma Aldrich - 720410

Packaging
1 g in glass bottle
250 mg in glass bottle