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

• ChemBase ID: 136672
• Molecular Formular: C9H14BNO3
• Molecular Mass: 195.02336
• Monoisotopic Mass: 195.10667371
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnoc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1conc1
• InChI: InChI=1S/C9H14BNO3/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3
• InChIKey: LXCICYRNWIGDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• Synonyms: 4-Isoxazoleboronic acid pinacol ester; 4-ISOXAZOLEBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 928664-98-6
• MDL Number: MFCD06657891
• PubChem SID: 162230942
• PubChem CID: 16414180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4051998
• LogD (pH = 7.4): 2.4052
• Log P: 2.4052
• Molar Refractivity: 47.1551 cm^3
• Polarizability: 20.013231 Å^3
• Polar Surface Area: 44.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H14BNO3

DETAILS

Sigma Aldrich - 740837

包装
1 g in glass bottle
250 mg in glass bottle