carbonic acid diamine

• ChemBase ID: 106205
• Molecular Formular: CH8N2O3
• Molecular Mass: 96.08582
• Monoisotopic Mass: 96.05349213
• SMILES: N.N.OC(=O)O
• Canonical SMILES: OC(=O)O.N.N
• InChI: InChI=1S/CH2O3.2H3N/c2-1(3)4;;/h(H2,2,3,4);2*1H3
• InChIKey: PRKQVKDSMLBJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: carbonic acid diamine
• IUPAC Traditional name: soda diamine
• Synonyms: Ammonium carbonate; AMMONIUM CARBONATE, HPLC GRADE; Ammonii carbonas; Hartshorn salt; Ammonium carbonate; 碳酸铵; 鹿角盐; 碳酸铵

Database IDs

• CAS Number: 506-87-6
• EC Number: 208-058-0
• MDL Number: MFCD00010890
• Beilstein Number: 4253487
• PubChem SID: 24846271; 162093136; 24847060; 24863709; 24886691; 24852475
• PubChem CID: 10480
• Chemspider ID: 10048
• Unique Ingredient Identifier: PDP691CN28
• Wikipedia Title: Ammonium_carbonate

CALCULATED PROPERTIES

• Acid pKa: 6.0525417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.142811
• LogD (pH = 7.4): -1.1138874
• Log P: 0.25005138
• Molar Refractivity: 9.4982 cm^3
• Polarizability: 3.880898 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL at 25 °C, clear, colorless; Soluble, decomposes in hot water
• Apperance: White powder
• Melting Point: 58 °C; 58°C
• Boiling Point: Decomposes
• Density: 1.50 g/cm^3
• Vapor Density: 2.7 (vs air)
• Absorption Wavelength: λ: 240 nm Amax: 0.1; λ: 250 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 280 nm Amax: 0.01; λ: 500 nm Amax: 0.01

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP1925000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: III
• Australian Hazchem: 2X
• Risk Statements: 22-52; R:58-36/37/38
• Safety Statements: S:20-25-26-37/39-61
• Emergency Response Guidebook(ERG) Number: 171
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥20.0% NH3 basis; ≥30% NH3 basis (T); ≥30.0% NH3 basis; 30-33% NH3 basis (T); 99.999% trace metals basis
• Grade: ACS reagent; for HPLC; HPLC; NF; puriss.; puriss. p.a.; purum p.a.; SAJ first grade; SAJ special grade
• Suitability: complies for appearance of solution; complies for cyclovoltagram; corresponds for filter test; passes test for RP gradient test
• Ignition Residue: ≤0.05% (as SO4)
• Description: mixture of variable proportions of ammonium bicarbonate and ammonium carbamate; Mixture of variable proportions of ammonium bicarbonate and ammonium carbamate
• Impurities: ≤0.0005% heavy metals (as Pb); ≤0.002% total sulfur (as SO4); ≤0.005% insolubles; ≤0.01 nonvolatiles; ≤0.05% non-volatile matter; residual solvents, complies
• Cation Traces: As: ≤3 mg/kg; Ca: ≤10 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤5 mg/kg; Fe: ≤5 ppm; Fe: ≤50 mg/kg; heavy metals (as Pb): ≤5 ppm; K: ≤100 mg/kg; K: ≤50 mg/kg; Mg: ≤50 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤3 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤10 mg/kg; chloride (Cl-): ≤5 mg/kg; chloride (Cl-): ≤5 ppm; chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤0.002%; sulfate (SO42-): ≤50 mg/kg
• Quality: meets analytical specification of NF, Ph. Franç., FCC
• λ: 10 % in H2O
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Linear Formula: (NH4)2CO3

DETAILS

Sigma Aldrich - 68392

Application
Catalyst for N-oxidation of amines1Reactant for the the synthesis of nitriles2 Reagent for synthesis of propylene carbonate3

Sigma Aldrich - 379999

Packaging
10, 50 g in poly bottle

Sigma Aldrich - 207861

Packaging
1, 2.5 kg in poly bottle
25, 100, 500 g in poly bottle