calcium bis(nitrooxidane)

• ChemBase ID: 126348
• Molecular Formular: CaN2O6
• Molecular Mass: 164.0878
• Monoisotopic Mass: 163.93822671
• SMILES: [Ca+2].[O-][N+](=O)[O-].[O-][N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[O-].[O-][N+](=O)[O-].[Ca+2]
• InChI: InChI=1S/Ca.2NO3/c;2*2-1(3)4/q+2;2*-1
• InChIKey: ZCCIPPOKBCJFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(nitrooxidane); calcium dinitrate
• IUPAC Traditional name: calcium dinitronate; calcium dinitrate
• Synonyms: Calcium standard for AAS; Calcium nitrate tetrahydrate; Calcium nitrate hydrate, Puratronic®; Kalksalpeter; nitrocalcitr; Norwegian saltpeter; lime nitrate; Calcium nitrate; Calcium nitrate solution; Calcium standard for IC; AAS 钙标准品; 四水硝酸钙; 水合硝酸钙, Puratronic®; 硝酸钙 溶液; IC 钙标准品

Database IDs

• CAS Number: 13477-34-4; 35054-52-5; 10124-37-5
• EC Number: 233-332-1
• MDL Number: MFCD00010899; MFCD00149604
• Beilstein Number: 3587173
• Merck Index: 141682
• PubChem SID: 162220684; 24852634; 24845287
• PubChem CID: 24963
• Chemspider ID: 23336
• Wikipedia Title: Calcium_nitrate

CALCULATED PROPERTIES

• Acid pKa: -1.3999903
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8368004
• LogD (pH = 7.4): 0.8368004
• Log P: 0.8368004
• Molar Refractivity: 8.3471 cm^3
• Polarizability: 3.4222581 Å^3
• Polar Surface Area: 66.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: anhydrous: ; 121.2 g/100 mL (20 °C) ; 271.0 g/100 mL (40 °C)

  ---

  tetrahydrate: ; 195 g/100 mL (0 °C) ; 129 g/100 mL (20 °C) ; 363 g/100 mL (100 °C) in water; dissolves in alcohol and acetone ; soluble in ammonia ; almost insoluble in nitric acid
• Apperance: colorless solid ; hygroscopic; Crystalline Aggregates
• Melting Point: 42°C; 43-45°C; 561 °C (anhydrous); 42.7 °C (tetrahydrate)
• Boiling Point: 132°C dec.; decomposes (anhydrous) ; 132 °C (tetrahydrate)
• Flash Point: Non-flammable
• Density: 1.04 g/mL at 20 °C; 1.82; 1.820; 2.504 g/cm^3 (anhydrous); 1.896 g/cm^3 (tetrahydrate)
• pKa: 6.0
• pH: ~3

Safety Information

• Storage Warning: Hygroscopic
• RTECS: EW2985000; EW3000000
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 1454; 3264; UN1454
• German water hazard class: 1; nwg
• Hazard Class: 5.1; 8
• Packing Group: 3; III
• Risk Statements: 36/38; 8-36/37/38
• Safety Statements: 17-26-37; 26
• TSCA Listed: 是
• EU Index: Not listed
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  0

  1

  3

  OX
• LD50: 302 mg/kg (rat, oral)
• GHS Hazard statements: H272-H302-H315-H319-H335; H272-H315-H319-H335; H315-H319
• GHS Precautionary statements: P221-P210-P305+P351+P338-P302+P352-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3264 8/PG 3

Product Information

• Purity: 99%; 99.995% (metals basis)
• Concentration: 1.000 g/L; 10.00 g/L Ca+2; in nitric acid
• Shelf Life: (limited shelf life, expiry date on the label)

DETAILS

Sigma Aldrich - 21041

General description
filtered through a 0.45 μm membrane filter
Preparation Note
prepared with Ca(NO3)2.4H2O and 0.001 M HNO3

Sigma Aldrich - 02457

Preparation Note
prepared with Ca(NO3)2.4H2O and HNO3 (~0.5 M)

REFERENCES

• Substituted phenols can be nitrated in high yield by calcium nitrate in aqueous sulfuric acid: Synth. Commun., 23, 1125 (1993).