(3-phenyl-1,2-oxazol-5-yl)boronic acid

• ChemBase ID: 91502
• Molecular Formular: C9H8BNO3
• Molecular Mass: 188.97572
• Monoisotopic Mass: 189.05972352
• SMILES: o1c(cc(n1)c1ccccc1)B(O)O
• Canonical SMILES: OB(c1onc(c1)c1ccccc1)O
• InChI: InChI=1S/C9H8BNO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6,12-13H
• InChIKey: VEJIQHRMIYFYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1,2-oxazol-5-yl)boronic acid
• IUPAC Traditional name: 3-phenyl-1,2-oxazol-5-ylboronic acid
• Synonyms: 3-Phenylisoxazole-5-boronic acid; (3-phenylisoxazol-5-yl)boronic acid

Database IDs

• CAS Number: 5868-54-2
• MDL Number: MFCD04039036
• PubChem SID: 162078201
• PubChem CID: 4197358

CALCULATED PROPERTIES

• Acid pKa: 7.092397
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.159895
• LogD (pH = 7.4): 1.6872743
• Log P: 2.1708
• Molar Refractivity: 46.063 cm^3
• Polarizability: 20.47641 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%