2,4,5-trimethylbenzoic acid

• ChemBase ID: 10753
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(c(cc(c(c1)C(=O)O)C)C)C
• Canonical SMILES: Cc1cc(C(=O)O)c(cc1C)C
• InChI: InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)
• InChIKey: QENJZWZWAWWESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylbenzoic acid
• IUPAC Traditional name: benzoic acid, 2,4,5-trimethyl-
• Synonyms: 2,4,5-Trimethylbenzoic acid; 2,4,5-Trimethylbenzoic acid; 2,4,5-三甲基苯甲酸

Database IDs

• CAS Number: 528-90-5
• MDL Number: MFCD00075863
• PubChem SID: 24874552; 160974060
• PubChem CID: 10714

CALCULATED PROPERTIES

• Acid pKa: 4.1435227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7988186
• LogD (pH = 7.4): 0.10001551
• Log P: 3.171093
• Molar Refractivity: 48.4378 cm^3
• Polarizability: 17.943022 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C; 150-153 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3)3C6H2CO2H

DETAILS

Sigma Aldrich - 526444

Packaging
5 g in glass bottle