{8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid

• ChemBase ID: 69204
• Molecular Formular: C12H9BO2S
• Molecular Mass: 228.07466
• Monoisotopic Mass: 228.04163093
• SMILES: c12c(c3c(s1)cccc3)cc(cc2)B(O)O
• Canonical SMILES: OB(c1ccc2c(c1)c1ccccc1s2)O
• InChI: InChI=1S/C12H9BO2S/c14-13(15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7,14-15H
• InChIKey: CSLSCVHILGCSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid; {8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-yl}boronic acid; {8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}boronic acid
• IUPAC Traditional name: 8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylboronic acid; 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-ylboronic acid
• Synonyms: dibenzo[b,d]thien-2-ylboronic acid; Dibenzo[b,d]thiophen-2-ylboronic acid; Dibenzothiophen-2-yl-dihydroxy-borane

Database IDs

• CAS Number: 668983-97-9
• MDL Number: MFCD01318982
• PubChem SID: 162034933
• PubChem CID: 2794660

CALCULATED PROPERTIES

• Acid pKa: 8.730662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4617462
• LogD (pH = 7.4): 3.4422822
• Log P: 3.462
• Molar Refractivity: 60.1779 cm^3
• Polarizability: 27.294353 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.09

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%