oxalic acid amine hydrate

• ChemBase ID: 152973
• Molecular Formular: C2H7NO5
• Molecular Mass: 125.08068
• Monoisotopic Mass: 125.03242233
• SMILES: C(=O)(C(=O)O)O.N.O
• Canonical SMILES: OC(=O)C(=O)O.N.O
• InChI: InChI=1S/C2H2O4.H3N.H2O/c3-1(4)2(5)6;;/h(H,3,4)(H,5,6);1H3;1H2
• InChIKey: JRWKBXBBNURFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid amine hydrate
• IUPAC Traditional name: oxalic acid amine hydrate
• Synonyms: Ammonium hydrogenoxalate hydrate; 草酸氢铵 水合物

Database IDs

• EC Number: 227-763-4
• MDL Number: MFCD00167310
• PubChem SID: 24880691; 162247114
• PubChem CID: 62597

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 14.4386 cm^3
• Polarizability: 5.8697963 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312
• GHS Precautionary statements: P280

Product Information

• Purity: 99.999% trace metals basis
• Linear Formula: (NH4)HC2O4 · xH2O

DETAILS

Sigma Aldrich - 573876

Packaging
25 g in poly bottle