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1,2,4-Benzenetricarboxylic acid

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Name

1,2,4-Benzenetricarboxylic acid

EINECS 208-432-3
CAS No. 528-44-9 Density 1.654 g/cm3
PSA 111.90000 LogP 0.78120
Solubility 2.1 g/100 mL (25 °C) in water Melting Point 229-231 °C
Formula C9H6O6 Boiling Point 505.51 °C at 760 mmHg
Molecular Weight 210.143 Flash Point 273.614 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 528-44-9 (Trimellitic acid) Hazard Symbols IrritantXi
Synonyms

1,2,4-Tricarboxybenzene;1,3,4-Benzenetricarboxylic acid;1,4,5-Benzenetricarboxylic acid;4-Carboxyphthalic acid;F-TMA;NSC 72986;Trimellitic acid;1,2,4-Benzenetricarboxylic acid;

Article Data 159

1,2,4-Benzenetricarboxylic acid Synthetic route

581-42-0

2.6-dimethylnaphthalene

A

1141-38-4

2,6-Naphthalenedicarboxylic acid

B

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With oxygen; complex catalyst comprising 6.21 wtpercent Co, 1.58 wtpercent Mn, 3.87 wtpercent Br In water; acetic acid at 200℃; under 14711.4 Torr; Product distribution / selectivity;A 99.41%
B n/a
With oxygen; complex catalyst comprising 5.0 wtpercent Co, 1.0 wtpercent Mn, 3.87 wtpercent Br In water; acetic acid at 200℃; under 14711.4 Torr; Product distribution / selectivity;A 99.02%
B n/a
95-63-6

1,2,4-Trimethylbenzene

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With air; acetic acid; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione; cobalt(II) acetate; zirconyl acetate at 150℃; under 15200 Torr; for 6h;97%
With 7H2O*3H3N*3H(1+)*[FeMo6O18(OH)6](3-); sodium carbonate; acetic acid at 100℃; under 750.075 Torr; for 12h; Reagent/catalyst; Temperature; Inert atmosphere;97%
With cobalt(II) acetate; manganese(II) acetate; acetic acid at 110 - 220℃; under 14251.4 - 16501.7 Torr; Pressure; Temperature;96.32%

2-cyano-1,4-benzenedicarboxylic acid

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With water; sodium hydroxide at 115℃; for 5h;96%
With potassium hydroxide
619-04-5

3,4-dimethylbenzoic acid

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
Stage #1: 3,4-dimethylbenzoic acid With ferric(III) bromide; manganese(II) bromide tetrahydrate; water; hydrogen bromide; oxygen at 220℃; under 7500.75 - 24002.4 Torr; Inert atmosphere;
Stage #2: With bromine In water under 21752.2 Torr;
93%
With N-hydroxyphthalimide; oxygen; cobalt(II) acetate; manganese (II) acetate tetrahydrate In acetic acid at 120℃; under 760.051 Torr; for 14h;90%
611-01-8

2,4-dimethyl-benzoic acid

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
Stage #1: 2,4-dimethyl-benzoic acid With air at 220℃; under 24002.4 Torr;
Stage #2: With air at 220℃; under 21752.2 Torr;
92.3%
With nitric acid
15764-16-6

2,4-dimethylbenzaldehyde

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
Stage #1: 2,4-dimethylbenzaldehyde With air at 220℃; under 24002.4 Torr;
Stage #2: With air at 220℃; under 21752.2 Torr;
92%
Stage #1: 2,4-dimethylbenzaldehyde With air at 220℃; under 24002.4 Torr;
Stage #2: With air at 220℃; under 21752.2 Torr;
92.1%
Stage #1: 2,4-dimethylbenzaldehyde With air at 220℃; under 24002.4 Torr;
Stage #2: With air at 220℃; under 21752.2 Torr;
92.2%
5973-71-7

3,4-dimethylbenzaldehyde

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
Stage #1: 3,4-dimethylbenzaldehyde With ferric(III) bromide; manganese(II) bromide tetrahydrate; water; hydrogen bromide; oxygen at 220℃; under 7500.75 - 24002.4 Torr; Inert atmosphere;
Stage #2: With bromine In water under 21752.2 Torr; Product distribution / selectivity;
92%
2459-10-1

benzene-1,2,4-tricarboxylic acid trimethyl ester

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With water; sodium hydroxide In methanol at 70℃; for 48h; Temperature;90.16%
95-63-6

1,2,4-Trimethylbenzene

A

121-91-5

isophthalic acid

B

100-21-0

terephthalic acid

C

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With oxygen; titanium(IV) isopropylate; tetrabutoxytitanium; manganese(II) acetate; cobalt(II) acetate; ammonium bromide; cerous nitrate In water; acetic acid at 150 - 225℃; under 5250.53 - 18751.9 Torr; for 1.2 - 1.25h; Product distribution / selectivity;A n/a
B n/a
C 88.3%
24157-81-1

2,6-diisopropylnaphthalene

A

1141-38-4

2,6-Naphthalenedicarboxylic acid

B

528-44-9

1,2,4-benzene tricarboxylic acid

Conditions
ConditionsYield
With manganese; hydrogen bromide; potassium acetate; cobalt; acetic acid at 169.84℃; under 15001.5 Torr; Concentration; Temperature; Reagent/catalyst; Inert atmosphere;A 75.7%
B 15.5%

1,2,4-Benzenetricarboxylic acid Consensus Reports

Reported in EPA TSCA Inventory.

1,2,4-Benzenetricarboxylic acid Specification

The IUPAC name of 1,2,4-Benzenetricarboxylic acid is benzene-1,2,4-tricarboxylic acid. With the CAS registry number 528-44-9 and EINECS 208-432-3, it is also named as Trimellitic acid. The product's category is Industrial / Fine Chemicals. It is white crystalline powder which is soluble in ethanol, dimethyl formamide and acetone, slightly soluble in water and ethyl acetate, almost insoluble in benzene, chloroform and carbon disulfide. Additionally, this chemical should be sealed in the container, avoided direct sunshineand stored in the cool, well-ventilated and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 111.9 Å2; (11)Index of Refraction: 1.663; (12)Molar Refractivity: 47.043 cm3; (13)Molar Volume: 127.022 cm3; (14)Surface Tension: 92.247 dyne/cm; (15)Enthalpy of Vaporization: 81.628 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Rotatable Bond Count: 3; (18)Exact Mass: 210.016438; (19)MonoIsotopic Mass: 210.016438; (20)Topological Polar Surface Area: 112; (21)Heavy Atom Count: 15; (22)Complexity: 297.

Preparation of 1,2,4-Benzenetricarboxylic acid: It can be obtained by the oxidation of partial trimethylbenzene (1,2,4-trimethylbenzene). We can use hydrogen nitrate, potassium permanganateor or liquid air to oxide.

Uses of 1,2,4-Benzenetricarboxylic acid: It is used to produce Partial benzene sarsechim anhydride and trimellitate. It is also used in resins, plasticizers, dyes, adhesives, etc. What's more, it can react with sulfuric acid mono-(2,2,2-trinitro-ethyl) ester to get benzene-1,2,4-tricarboxylic acid tris-(2,2,2-trinitro-ethyl) ester. This reaction reacts at temperature of 100 °C for 15 hours. The yield is 72%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O
2. InChI:InChI=1/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)
3. InChIKey:ARCGXLSVLAOJQL-UHFFFAOYAG

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2500mg/kg (2500mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(7), Pg. 57, 1974.

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