3,5-di-tert-butyl-2-hydroxybenzoic acid

• ChemBase ID: 145168
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
• InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butyl-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,5-di-tert-butyl-2-hydroxybenzoic acid
• Synonyms: 3,5-Di-tert-butyl-2-hydroxybenzoic acid; 3,5-Di-tert-butylsalicylic acid; 3,5-二叔丁基水杨酸

Database IDs

• CAS Number: 19715-19-6
• EC Number: 243-246-6
• MDL Number: MFCD00059058
• PubChem SID: 24848933; 162239378
• PubChem CID: 88208

CALCULATED PROPERTIES

• Acid pKa: 2.7611933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.392959
• LogD (pH = 7.4): 1.5704136
• Log P: 5.067376
• Molar Refractivity: 72.6269 cm^3
• Polarizability: 27.829817 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-162 °C(lit.)
• Flash Point: 179 °C; 354.2 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: [(CH3)3C]2C6H2-2-(OH)CO2H

DETAILS

Sigma Aldrich - 149136

Packaging
5 g in glass bottle