(phenoxathiin-4-yl)boronic acid

• ChemBase ID: 8495
• Molecular Formular: C12H9BO3S
• Molecular Mass: 244.07406
• Monoisotopic Mass: 244.03654555
• SMILES: c1ccc(c2Oc3ccccc3Sc12)B(O)O
• Canonical SMILES: OB(c1cccc2c1Oc1ccccc1S2)O
• InChI: InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
• InChIKey: IIENVBUXFRSCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenoxathiin-4-yl)boronic acid
• IUPAC Traditional name: phenoxathiin-4-ylboronic acid
• Synonyms: phenoxathiin-4-ylboronic acid; Phenoxathiin-4-boronic acid

Database IDs

• CAS Number: 100124-07-0
• MDL Number: MFCD01605731
• PubChem SID: 160971802
• PubChem CID: 2734376

CALCULATED PROPERTIES

• Acid pKa: 8.283217
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.529289
• LogD (pH = 7.4): 3.4768581
• Log P: 3.53
• Molar Refractivity: 63.4704 cm^3
• Polarizability: 26.173933 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%