(nitrooxy)bismuthanediol hydrate

• ChemBase ID: 138584
• Molecular Formular: BiH4NO6
• Molecular Mass: 323.01526
• Monoisotopic Mass: 322.98425985
• SMILES: [N+](=O)([O-])O[Bi](O)O.O
• Canonical SMILES: O[Bi](O[N+](=O)[O-])O.O
• InChI: InChI=1S/Bi.NO3.3H2O/c;2-1(3)4;;;/h;;3*1H2/q+3;-1;;;/p-2
• InChIKey: DQWOZESQJZEZQK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (nitrooxy)bismuthanediol hydrate
• IUPAC Traditional name: (nitrooxy)bismuthanediol hydrate
• Synonyms: Bismuth(III) subnitrate monohydrate; 次硝酸铋(III) 一水合物

Database IDs

• CAS Number: 13595-83-0
• MDL Number: MFCD00191816
• PubChem SID: 162232837; 24861063
• PubChem CID: 71310157

CALCULATED PROPERTIES

• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.255724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.25320002
• LogD (pH = 7.4): -0.2532
• Log P: -0.2532
• Molar Refractivity: 14.3878 cm^3
• Polarizability: 13.855407 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1477
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36/37/39
• RID/ADR: UN 1477 5.1/PG 2

Product Information

• Purity: ≥99.99%
• Linear Formula: BiONO3·H2O