$l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate

• ChemBase ID: 63752
• Molecular Formular: C8H7CuO3
• Molecular Mass: 214.68538
• Monoisotopic Mass: 213.96911658
• SMILES: c1(C(=O)[O-])c(c(ccc1)C)O.[Cu+]
• Canonical SMILES: [O-]C(=O)c1cccc(c1O)C.[Cu+]
• InChI: InChI=1S/C8H8O3.Cu/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
• InChIKey: CPPQOSMKJDPRID-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: $l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate; λ^1-copper(1+) ion 2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: $l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate; λ^1-copper(1+) ion 2-hydroxy-3-methylbenzoate
• Synonyms: Copper(I) 3-methylsalicylate; CuMeSal; [2-(Hydroxy-κO)-3-methylbenzoato-κO]copper; Copper(I) 3-methylsalicylate; 3-甲基水杨酸铜(I)

Database IDs

• CAS Number: 326477-70-7
• MDL Number: MFCD10699180
• PubChem SID: 162029491
• PubChem CID: 54685145

CALCULATED PROPERTIES

• Acid pKa: 2.7957377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15390565
• LogD (pH = 7.4): -1.0036922
• Log P: 2.4906847
• Molar Refractivity: 51.1734 cm^3
• Polarizability: 14.96527 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H7CuO3

DETAILS

Sigma Aldrich - 715174

Packaging
5 g in glass bottle
Application
Catalyst for:
• Carbon-carbon bond formation1
• Oxidative arylthiation2
• Reductive cross-coupling3
• Oxidation reactions4
• Reductive amination5