ammonium octahydrate oxoboranyl [(dioxotriboroxan-3-yl)oxy]boronate

• ChemBase ID: 104113
• Molecular Formular: B5H23NO16
• Molecular Mass: 347.23472
• Monoisotopic Mass: 348.14821066
• SMILES: [NH4+].O.O.O.O.O.O.O.O.[O-]B(O[BH]=O)OB(O[BH]=O)O[BH]=O
• Canonical SMILES: O=[BH]OB(OB(O[BH]=O)O[BH]=O)[O-].[NH4+].O.O.O.O.O.O.O.O
• InChI: InChI=1S/B5O8.H3N.8H2O/c6-1-10-4(9)13-5(11-2-7)12-3-8;;;;;;;;;/h;1H3;8*1H2/q-1;;;;;;;;;/p+1
• InChIKey: SWZYLMFBBWMBLN-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium octahydrate oxoboranyl [(dioxotriboroxan-3-yl)oxy]boronate; ammonium ({[(dioxotriboroxan-3-yl)oxy]borinato}oxy)(oxo)borane octahydrate
• IUPAC Traditional name: ammonium octahydrate oxoboranyl (dioxotriboroxan-3-yl)oxyboronate; ammonium {[(dioxotriboroxan-3-yl)oxyborinato]oxy}(oxo)borane octahydrate
• Synonyms: AMMONIUM PENTABORATE; Ammonium pentaborate octahydrate; Ammonium borate; 五硼酸铵 八水合物; 八水合五硼酸铵

Database IDs

• CAS Number: 12007-89-5; 12046-03-6
• EC Number: 234-521-1
• MDL Number: MFCD00135839; MFCD00149331
• PubChem SID: 162092431
• PubChem CID: 44134539

CALCULATED PROPERTIES

• Acid pKa: 8.493944
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9939623
• LogD (pH = 7.4): 4.9609466
• Log P: 4.9944
• Molar Refractivity: 11.1724 cm^3
• Polarizability: 13.600154 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; 99.0%
• Linear Formula: (NH4)2B10O16 · 8H2O

DETAILS

MP Biomedicals - 02154777

Octahydrate pH of 1% solution = approx. 8.3.

Sigma Aldrich - A4505

Packaging
2.5 kg in poly drum
500 g in poly bottle