benzene-1,2,4,5-tetracarboxylic acid

• ChemBase ID: 2467
• Molecular Formular: C10H6O8
• Molecular Mass: 254.14984
• Monoisotopic Mass: 254.00626715
• SMILES: c1(c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
• InChIKey: CYIDZMCFTVVTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,2,4,5-tetracarboxylic acid
• IUPAC Traditional name: pyromellitic acid
• Synonyms: Benzene-1,2,4,5-tetracarboxylic acid; 1,2,4,5-BENZENETETRACARBOXYLIC ACID; Pyromellitic acid electrolyte buffer for anion HPCE; Sodium pyromellitate buffer solution; Buffer solution HPCE pH 7.7; Pyromellitic Acid; Pyromellitic acid hydrate; Benzene-1,2,4,5-tetracarboxylic acid; Pyromellitic acid; 1,2,4,5-Benzenetetracarboxylic acid; 1,2,4,5-Benzenetetracarboxylic acid; Pyromellitic acid; 均苯四甲酸钠缓冲液 溶液; 用于阴离子 HPCE 的均苯四甲酸电解质缓冲液; 用于 HPCE 的 pH 7.7 缓冲溶液; 1,2,4,5-四羧酸苯; 均苯四甲酸 水合物; 均苯四甲酸; 1,2,4,5-苯四羧酸; 均苯四甲酸

Database IDs

• CAS Number: 89-05-4(anhydrous); 1989/5/4; 89-05-4
• EC Number: 201-879-5
• MDL Number: MFCD00002471
• Beilstein Number: 1887659; 3752670
• Merck Index: 148004
• PubChem SID: 46506312; 24891744; 24888012; 160965917; 24888091
• PubChem CID: 6961

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9656531
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.869907
• LogD (pH = 7.4): -10.2050705
• Log P: 0.60357744
• Molar Refractivity: 55.0828 cm^3
• Polarizability: 20.113504 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.8
• LOG S: -2.59
• Solubility (Water): 6.53e-01 g/l

PROPERTIES

Physical Property

• Solubility: 0.1 M NaOH: soluble0.2 M, clear, faintly yellow; 14 mg/mL at 16 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: 281-284.5 °C(lit.); 281-285°C
• Conductivity: ~0.8 mS/cm at 20 °C
• Fluorescence: λex 200-600 nm; λem 300-800 nm (corresponds)
• pH: 7.7±0.2 (25 °C)

Safety Information

• RTECS: DB9275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (calc. based on dry substance, T); 95%; 96%; 97%
• Grade: for HPCE
• Compostion: hexamethonium hydroxide, 0.75 mM; NaOH, 6.50 mM; pyromellitic acid, 2.25 mM; triethanolamine, 1.60 mM
• Suitability: in accordance for HPCE
• Impurities: ~2 mol/mol water; insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: for the detection of inorganic and low molecular weight organic anions
• Product Line: BioUltra
• abs.: absorption0.2M/365 nm, 0.1 M NaOH cut-off; UV absorption/200-800 nm in accordance
• Linear Formula: C6H2(CO2H)4
• Empirical Formula (Hill Notation): C10H6O8 · xH2O

DETAILS

MP Biomedicals - 02156465

(1,2,4,5-Benzenetetracarboxylic acid)
Purity: 95%
Light pink powder

MP Biomedicals - 05208986

MP Biomedicals Rare Chemical collection

DrugBank - DB02749

Drug information: experimental

Sigma Aldrich - B4007

Packaging
100, 500 g in poly bottle

Sigma Aldrich - 83179

Other Notes
Eluent in anion chromatography1,2; Complex formation with Mg++ and Ca++,3

Sigma Aldrich - 82619

Preparation Note
prepared under clean room conditions and filtered through a 0.2 μm membrane filter