diammonium hydrate oxalate

• ChemBase ID: 295155
• Molecular Formular: C2H10N2O5
• Molecular Mass: 142.1112
• Monoisotopic Mass: 142.05897143
• SMILES: C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].O
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[NH4+].[NH4+].O
• InChI: InChI=1S/C2H2O4.2H3N.H2O/c3-1(4)2(5)6;;;/h(H,3,4)(H,5,6);2*1H3;1H2
• InChIKey: MSMNVXKYCPHLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diammonium hydrate oxalate
• IUPAC Traditional name: diammonium hydrate oxalate
• Synonyms: Oxalic acid ammonium salt monohydrate; Ammonium oxalate monohydrate; Ammonium oxalate monohydrate, ACS; 一水合草酸铵; 一水合草酸铵, ACS

Database IDs

• CAS Number: 6009-70-7
• EC Number: 238-135-4; 214-202-3
• MDL Number: MFCD00149694
• Beilstein Number: 3759830
• Merck Index: 14537
• PubChem SID: 180680686
• PubChem CID: 516808

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 36.1128 cm^3
• Polarizability: 5.6277657 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in water. Slightly soluble in alcohol
• Apperance: Granular
• Melting Point: 70°C dec.
• Density: 1.50

Safety Information

• European Hazard Symbols: X
• UN Number: UN3288
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22
• Safety Statements: 24/25
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280-P302+P352-P322-P301+P312-P312-P501A

Product Information

• Purity: 98%; 99.0-101.0%