3,5-di-tert-butylbenzoic acid

• ChemBase ID: 147710
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
• InChIKey: NCTSLPBQVXUAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylbenzoic acid
• IUPAC Traditional name: 3,5-di-tert-butylbenzoic acid
• Synonyms: 3,5-Di-tert-butylbenzoic acid; 3,5-Di-tert-butylbenzoic acid; 3,5-叔丁基苯甲酸; 3,5-二叔丁基苯甲酸

Database IDs

• CAS Number: 16225-26-6
• EC Number: 240-350-3
• MDL Number: MFCD00082727
• Beilstein Number: 981248
• PubChem SID: 24856526; 162241895
• PubChem CID: 85339

CALCULATED PROPERTIES

• Acid pKa: 4.0478106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2573044
• LogD (pH = 7.4): 1.5899333
• Log P: 4.720941
• Molar Refractivity: 70.646 cm^3
• Polarizability: 27.227787 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 173-175 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: [(CH3)3C]2C6H3CO2H

DETAILS

Sigma Aldrich - 273023

Packaging
5 g in glass bottle