copper(2+) ion diacetate hydrate

• ChemBase ID: 158780
• Molecular Formular: C4H8CuO5
• Molecular Mass: 199.64932
• Monoisotopic Mass: 198.96677086
• SMILES: CC(=O)[O-].[O-]C(=O)C.O.[Cu+2]
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.O.[Cu+2]
• InChI: InChI=1S/2C2H4O2.Cu.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
• InChIKey: NWFNSTOSIVLCJA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion diacetate hydrate
• IUPAC Traditional name: copper(2+) ion diacetate hydrate
• Synonyms: Acetic acid copper(II) salt; Cupric acetate; Copper(II) acetate monohydrate, ACS; Cupric acetate monohydrate; Copper(II) acetate monohydrate; 一水合乙酸铜(II); 乙酸铜(II)单水合物, ACS; 乙酸铜(II)单水合物; 醋酸铜 一水合物; 乙酸铜 一水合物

Database IDs

• CAS Number: 6046-93-1
• EC Number: 205-553-3
• MDL Number: MFCD00149570
• Beilstein Number: 3730548
• Merck Index: 142624
• PubChem SID: 162252916; 24855053
• PubChem CID: 165397

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: -4 Mesh; Powder
• Melting Point: 115°C
• Density: 1.882
• Vapor Density: 6.8 (vs air)

Safety Information

• RTECS: AG3500000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38-50/53
• Safety Statements: 26-36/37-57-60; 36/37/39-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H400; H400-H410-H302-H315-H319-H335
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥99% (iodometric); 98.0-102.0%; 98+%; 99.9% (metals basis)
• Grade: puriss.
• Cation Traces: Fe: ≤50 mg/kg; Pb: ≤20 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤100 mg/kg; sulfate (SO42-): ≤5000 mg/kg
• Linear Formula: Cu(CO2CH3)2 · H2O

REFERENCES

• Used in formation of Cu chelates of ?-dicarbonyl compounds as a means of purification, see, e.g.: Org. Synth. Coll., 3, 16, 292, 390 (1955).
• For use in the Eglinton (modified Glaser) coupling of terminal alkynes, see: Org. Synth. Coll., 5, 517 (1973); for intramolecular example in the synthesis of [18]annulene, see: Org. Synth. Coll., 6, 68 (1988).
• Useful catalyst for the Michael reaction giving increased yields and absence of side-reactions: Gazz. Chim. Ital., 114, 417 (1984).
• Promotes Ullmann-type C-O and C-N coupling reactions of arylboronic acids with phenols, amines and various other nitogen derivatives: Tetrahedron Lett., 39, 2933, 2937, 2941, 7979 (1998). Similar coupling reactions with thiols to give thioethers have also been reported: Org. Lett., 2, 2019 (2000).