2,3,5,6-tetramethylbenzoic acid

• ChemBase ID: 151967
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: Cc1cc(c(c(c1C)C(=O)O)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-6-5-7(2)9(4)10(8(6)3)11(12)13/h5H,1-4H3,(H,12,13)
• InChIKey: STIDRZRESMTQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethylbenzoic acid
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzoic acid
• Synonyms: 2,3,5,6-tetramethylbenzoic acid; 2,3,5,6-Tetramethylbenzoic acid; 2,3,5,6-四甲基苯甲酸

Database IDs

• CAS Number: 2604-45-7
• EC Number: 220-015-8
• MDL Number: MFCD00013981
• PubChem SID: 24879933; 162246113
• PubChem CID: 17452

CALCULATED PROPERTIES

• Acid pKa: 3.8349206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0160387
• LogD (pH = 7.4): 0.43851754
• Log P: 3.6845143
• Molar Refractivity: 53.479 cm^3
• Polarizability: 19.707417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-181 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (CH3)4C6HCO2H

DETAILS

Sigma Aldrich - 565016

Packaging
5 g in glass bottle