benzene-1,2,4-tricarboxylic acid

• ChemBase ID: 73339
• Molecular Formular: C9H6O6
• Molecular Mass: 210.14034
• Monoisotopic Mass: 210.01643791
• SMILES: OC(=O)c1c(cc(cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: ARCGXLSVLAOJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,4-tricarboxylic acid
• IUPAC Traditional name: trimellitic acid
• Synonyms: Benzene-1,2,4-tricarboxylic acid; 1,2,4-Benzenetricarboxylic acid; Trimellitic acid; Benzene-1,2,4-tricarboxylic acid; 1,2,4-BENZENETRICARBOXYLIC ACID; 偏苯三甲酸; 苯-1,2,4-三甲酸; 1,2,4-苯三甲酸

Database IDs

• CAS Number: 528-44-9
• EC Number: 208-432-3
• MDL Number: MFCD00002470
• Beilstein Number: 2214815
• Merck Index: 149702
• PubChem SID: 24891790; 24889611; 162038259
• PubChem CID: 10708

CALCULATED PROPERTIES

• Acid pKa: 2.5190935
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8001258
• LogD (pH = 7.4): -7.5939612
• Log P: 0.94599456
• Molar Refractivity: 47.8266 cm^3
• Polarizability: 17.580364 Å^3
• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231 °C (dec.)(lit.); 231(dec.)°C; ca 231°C dec.
• Hydrophobicity(logP): 0.571

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Irritant
• RTECS: DC1980000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (T); 95%; 97%; 98%
• Grade: puriss.
• Linear Formula: C6H3(CO2H)3

DETAILS

MP Biomedicals - 05204149

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154822

(Trimellitic acid) Crystalline

Sigma Aldrich - B4589

Packaging
100 g in poly bottle
5 g in glass bottle