{8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid

• ChemBase ID: 9469
• Molecular Formular: C12H9BO3
• Molecular Mass: 212.00906
• Monoisotopic Mass: 212.06447455
• SMILES: o1c2c(c3c1cccc3)cccc2B(O)O
• Canonical SMILES: OB(c1cccc2c1oc1c2cccc1)O
• InChI: InChI=1S/C12H9BO3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
• InChIKey: ZXHUJRZYLRVVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid; {8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}boronic acid; {8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}boronic acid
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid; 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-ylboronic acid; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylboronic acid
• Synonyms: dibenzo[b,d]furan-4-ylboronic acid; Dibenzofuran-4-boronic acid; 4-Dibenzofuranboronic acid; 4-(Dibenzofuranyl)boronic acid; Dibenzofuran-4-boronic acid; 二苯并呋喃-4-硼酸; 4-二苯并呋喃硼酸; 二苯并呋喃-4-硼酸

Database IDs

• CAS Number: 100124-06-9
• EC Number: 000-000-0
• MDL Number: MFCD00092336
• Beilstein Number: 1645426
• PubChem SID: 24873313; 160972776
• PubChem CID: 2734328

CALCULATED PROPERTIES

• Acid pKa: 8.196068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0123312
• LogD (pH = 7.4): 2.9490705
• Log P: 3.0132
• Molar Refractivity: 55.7723 cm^3
• Polarizability: 25.507502 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286-291 °C(lit.); 286-291°C; 286-291°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C12H9BO3

DETAILS

Sigma Aldrich - 499951

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