(3,5-di-tert-butyl-2-hydroxybenzoyloxy)zincio 3,5-di-tert-butyl-2-hydroxybenzoate

• ChemBase ID: 151408
• Molecular Formular: C30H42O6Zn
• Molecular Mass: 564.03088
• Monoisotopic Mass: 562.22728106
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)C(=O)O[Zn]OC(=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)O[Zn]OC(=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/2C15H22O3.Zn/c2*1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6;/h2*7-8,16H,1-6H3,(H,17,18);/q;;+2/p-2
• InChIKey: HCOFMIWUFBMIPV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-di-tert-butyl-2-hydroxybenzoyloxy)zincio 3,5-di-tert-butyl-2-hydroxybenzoate
• IUPAC Traditional name: (3,5-di-tert-butyl-2-hydroxybenzoyloxy)zincio 3,5-di-tert-butyl-2-hydroxybenzoate
• Synonyms: 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid zinc(II) complex; 3,5-Di-tert-butylsalicylic acid zinc salt; Zinc 3,5-di-tert-butylsalicylate; 3,5-二叔丁基水杨酸 锌盐; 3,5-二叔丁基水杨酸锌

Database IDs

• CAS Number: 42405-40-3
• EC Number: 403-360-0
• MDL Number: MFCD00075334
• PubChem SID: 24861358; 162245562
• PubChem CID: 4255607

CALCULATED PROPERTIES

• Acid pKa: 10.397471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 11.037395
• LogD (pH = 7.4): 11.036964
• Log P: 11.0374
• Molar Refractivity: 143.3986 cm^3
• Polarizability: 58.726444 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 256 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-22-50/53
• Safety Statements: 7-22-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H410
• GHS Precautionary statements: P210-P273-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 97%
• Linear Formula: [[(CH3)3C]2C6H2-2-(OH)CO2]2Zn

DETAILS

Sigma Aldrich - 345881

Packaging
25 g in glass bottle
Application
Study of reactivity toward Folin-Ciocalteu reagent1Modifier for application of fluorescence to elucidate ground state electronic structure of boron, zinc, and aluminum complexes2