[2-hydroxy-3,5-bis(propan-2-yl)benzoyloxy]cuprio 2-hydroxy-3,5-bis(propan-2-yl)benzoate hydrate

• ChemBase ID: 147686
• Molecular Formular: C26H36CuO7
• Molecular Mass: 524.10584
• Monoisotopic Mass: 523.17570099
• SMILES: CC(C)c1cc(c(c(c1)C(=O)O[Cu]OC(=O)c1cc(cc(c1O)C(C)C)C(C)C)O)C(C)C.O
• Canonical SMILES: CC(c1cc(C(C)C)c(c(c1)C(=O)O[Cu]OC(=O)c1cc(cc(c1O)C(C)C)C(C)C)O)C.O
• InChI: InChI=1S/2C13H18O3.Cu.H2O/c2*1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16;;/h2*5-8,14H,1-4H3,(H,15,16);;1H2/q;;+2;/p-2
• InChIKey: SXWHJKRSFYUWQB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3,5-bis(propan-2-yl)benzoyloxy]cuprio 2-hydroxy-3,5-bis(propan-2-yl)benzoate hydrate
• IUPAC Traditional name: (2-hydroxy-3,5-diisopropylbenzoyloxy)cuprio 2-hydroxy-3,5-diisopropylbenzoate hydrate
• Synonyms: 2-Hydroxy-3,5-bis(1-methylethyl)benzoic acid copper(II) complex; Copper(II) 3,5-diisopropylsalicylate hydrate; 3,5-二异丙基水杨酸铜 水合物

Database IDs

• CAS Number: 123334-28-1
• MDL Number: MFCD00167218
• PubChem SID: 162241873; 24860976
• PubChem CID: 16212228

CALCULATED PROPERTIES

• Acid pKa: 10.2923565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.304593
• LogD (pH = 7.4): 9.304045
• Log P: 9.3046
• Molar Refractivity: 125.4982 cm^3
• Polarizability: 51.323544 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C26H34CuO6 · xH2O

DETAILS

Sigma Aldrich - 341649

Packaging
1 g in glass bottle