{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid

• ChemBase ID: 8520
• Molecular Formular: C12H9BO2S
• Molecular Mass: 228.07466
• Monoisotopic Mass: 228.04163093
• SMILES: c12c3c(sc1c(ccc2)B(O)O)cccc3
• Canonical SMILES: OB(c1cccc2c1sc1c2cccc1)O
• InChI: InChI=1S/C12H9BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
• InChIKey: GOXNHPQCCUVWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid; {8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}boronic acid
• IUPAC Traditional name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylboronic acid
• Synonyms: 4-Dibenzothiopheneboronic acid; dibenzo[b,d]thien-4-ylboronic acid; 4-Dibenzothiopheneboronic acid; 4-Dibenzothienylboronic acid; Dibenzothiophene-4-boronic acid; Dibenzothiophene-4-boronic acid; 4-二苯并噻吩硼酸; 二苯并噻吩-4-硼酸

Database IDs

• CAS Number: 108847-20-7
• MDL Number: MFCD01318182
• Beilstein Number: 197863
• PubChem SID: 160971827; 24873315
• PubChem CID: 2734329

CALCULATED PROPERTIES

• Acid pKa: 8.396179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4614518
• LogD (pH = 7.4): 3.4204686
• Log P: 3.462
• Molar Refractivity: 60.1779 cm^3
• Polarizability: 27.298311 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 327-330 °C(lit.); 327-330°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 95+%
• Empirical Formula (Hill Notation): C12H9BO2S

DETAILS

Sigma Aldrich - 499986

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle