sodium 1,2,3-dioxaboriran-3-olate hydrate

• ChemBase ID: 146995
• Molecular Formular: BH2NaO4
• Molecular Mass: 99.81425
• Monoisotopic Mass: 99.99438323
• SMILES: B1(OO1)[O-].O.[Na+]
• Canonical SMILES: [O-]B1OO1.O.[Na+]
• InChI: InChI=1S/BO3.Na.H2O/c2-1-3-4-1;;/h;;1H2/q-1;+1
• InChIKey: VBLJKTBPWITVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,2,3-dioxaboriran-3-olate hydrate
• IUPAC Traditional name: sodium 1,2,3-dioxaboriran-3-olate hydrate
• Synonyms: Sodium perborate monohydrate; 过硼酸钠 一水合物

Database IDs

• CAS Number: 10332-33-9
• EC Number: 231-556-4
• MDL Number: MFCD00149230
• PubChem SID: 24863174; 162241187
• PubChem CID: 23676751

CALCULATED PROPERTIES

• Acid pKa: 7.2932324
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0993025
• LogD (pH = 7.4): 0.7515281
• Log P: 1.1062
• Molar Refractivity: 4.1433 cm^3
• Polarizability: 3.917734 Å^3
• Polar Surface Area: 44.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• European Hazard Symbols: Oxidising (O); Toxic (T)
• UN Number: 3377
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 3
• Risk Statements: 61-8-22-23-37-41-62
• Safety Statements: 53-45
• GHS Pictograms: GHS03; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H318-H331-H335-H360
• GHS Precautionary statements: P201-P220-P261-P280-P305 + P351 + P338-P311
• RID/ADR: UN 3377 5.1/PG 3

Product Information

• Particle Size: 20-100 mesh
• Linear Formula: BNaO3 · H2O

DETAILS

Sigma Aldrich - 372862

Packaging
100, 500 g in poly bottle