2-bromo-2H-1,3,2-benzodioxaborole

• ChemBase ID: 146930
• Molecular Formular: C6H4BBrO2
• Molecular Mass: 198.80976
• Monoisotopic Mass: 197.94877177
• SMILES: B1(Oc2ccccc2O1)Br
• Canonical SMILES: BrB1Oc2c(O1)cccc2
• InChI: InChI=1S/C6H4BBrO2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: SAILTPCYIYNOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-bromo-1,3,2-benzodioxaborole
• Synonyms: B-Bromocatechol-borane; 2-Bromo-1,3,2-benzodioxaborole; B-溴邻苯二酚硼烷; B-溴-1,2-苯二酚硼烷

Database IDs

• CAS Number: 51901-85-0
• MDL Number: MFCD00013341
• Beilstein Number: 2445073
• PubChem SID: 24850023; 24858332; 162241122
• PubChem CID: 3552384

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6795
• LogD (pH = 7.4): 2.6795
• Log P: 2.6795
• Molar Refractivity: 59.7054 cm^3
• Polarizability: 16.36972 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C; 51-53 °C(lit.)
• Boiling Point: 76 °C/9 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2925
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 14-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2925 4.1/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C6H4BBrO2

DETAILS

Sigma Aldrich - 304166

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 16310

Other Notes
Reagent for the selective cleavage of ethers, esters and carbamates1,2