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| CAS No.: | 121-91-5 |
|---|---|
| Name: | Isophthalic acid |
| Article Data: | 269 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6O4 |
| Molecular Weight: | 166.133 |
| Synonyms: | Isophthalicacid (8CI);3-Carboxybenzoic acid;NSC 15310;m-Benzenedicarboxylic acid;m-Carboxybenzoic acid;m-Dicarboxybenzene;m-Phthalic acid;1,3-Benzenedicarboxylicacid; |
| EINECS: | 204-506-4 |
| Density: | 1.451 g/cm3 |
| Melting Point: | 341-343 °C(lit.) |
| Boiling Point: | 378.274 °C at 760 mmHg |
| Flash Point: | 196.749 °C |
| Solubility: | water: 0.01 g/100 mL (25 °C) |
| Appearance: | white to light yellow crytal power |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 74.60000 |
| LogP: | 1.08300 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1,3-dimethanol benzene With (6-di-tert-butylphosphinomethyl-2,2’-bipyridyl)Ru(CO)HCl; water; sodium hydroxide for 18h; Inert atmosphere; Reflux; Stage #2: Acidic conditions; | 100% |
| With C24H33IrN4O3; water; sodium hydroxide for 18h; Reflux; | 97% |
| With sodium tetrahydroborate; 1% Pd/C; water; potassium hydroxide In methanol at 20℃; for 9h; In air; | 89% |
| Multi-step reaction with 2 steps 1: concentrated hydrobromic acid 2: aqueous potassium permanganate View Scheme |
- 16034-14-3
isophthalic Acid dibenzyl ester
- 108-88-3
toluene
A
- 121-91-5
isophthalic acid
B
- 620-47-3
1-methyl-3-(phenylmethyl)-benzene
C
- 620-83-7
1-methyl-4-(phenylmethyl)benzene
D
- 713-36-0
2-benzyltoluene
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate; water at 80℃; for 2h; regioselective reaction; | A 99% B n/a C n/a D n/a |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; cobalt(II) oxide at 65℃; under 1520 Torr; for 1h; Irradiation; | A 98% B 1.5% |
| With sodium hydroxide; cobalt(II) oxide at 65℃; under 1520 Torr; for 1h; Product distribution; Irradiation; other cobalt salt catalysts and various aromatic halides investigated; | A 98% B 1.5% |
| With sodium methylate; cobalt(II) acetate In methanol at 65℃; under 1520 Torr; for 1h; Irradiation; | A 72.6% B 21.3% |
| Conditions | Yield |
|---|---|
| With phosphoric acid; ozone In water; acetonitrile at 25℃; for 29h; pH=4 - 4.5; Temperature; UV-irradiation; | 96% |
| With oxygen; 1-hydroxy-pyrrolidine-2,5-dione; cobalt(II) acetate In acetic acid at 60℃; under 12049.9 Torr; for 1h; Product distribution / selectivity; | 80% |
| With oxygen In chloroform for 12h; Irradiation; | 75% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In dimethyl sulfoxide at 70℃; for 10h; Catalytic behavior; Reagent/catalyst; Overall yield = > 99 %; | A 96% B n/a C n/a |
| With cobalt(II) acetate; manganese(II) acetate; acetic acid; 3-benzyl-1-methylimidazolium bromide at 215℃; for 3h; |
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 115℃; for 5h; | 96% |
| Conditions | Yield |
|---|---|
| With potassium ferrate(VI) In neat (no solvent) for 5h; Milling; | A n/a B 92.8% |
- 201230-82-2
carbon monoxide
- 626-00-6
1,3-Diiodobenzene
A
- 121-91-5
isophthalic acid
B
- 618-51-9
3-Iodobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide; amphiphilic resin-supported phosphine-palladium; water at 25℃; under 760 Torr; for 12h; hydroxycarbonylation; | A 92% B n/a |
| Conditions | Yield |
|---|---|
| With sodium perborate In acetic acid at 45 - 50℃; | 90% |
| With potassium hydroxide; sodium tetrahydroborate; air; palladium on activated charcoal In methanol at 20℃; for 6h; | 88% |
| With potassium permanganate |
| Conditions | Yield |
|---|---|
| With oxygen; manganese (II) acetate tetrahydrate; cobalt(II) diacetate tetrahydrate; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione In acetic acid at 120℃; under 760.051 Torr; for 15h; | 89% |
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Consensus Reports
Specification
The Isophthalic acid is an organic compound with the formula C8H6O4. The IUPAC name of this chemical is benzene-1,3-dicarboxylic acid. With the CAS registry number 121-91-5, it is also named as 1,2-Benzenedicarboxylic acid. The product's classification code is Skin / Eye Irritant. Mixed with terephthalic acid, isophthalic acid is used in the production of resins for drink bottles.
Physical properties about Isophthalic acid are: (1)ACD/LogP: 0.88 ; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 74.6 Å2; (10)Index of Refraction: 1.618; (11)Molar Refractivity: 40.113 cm3; (12)Molar Volume: 114.493 cm3; (13)Polarizability: 15.902×10-24cm3; (14)Surface Tension: 70.304 dyne/cm; (15)Density: 1.451 g/cm3; (16)Flash Point: 196.749 °C; (17)Enthalpy of Vaporization: 66.051 kJ/mol; (18)Boiling Point: 378.274 °C at 760 mmHg.
Preparation: this chemical can be prepared by benzene-1,3-dicarbaldehyde. This reaction will need reagent potassium permanganate.
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Uses of Isophthalic acid: it can be used to produce isophthalic acid dimethyl ester. It will need reagent hydrogen chloride.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(c(c1)C(=O)O)C(=O)O
(2)InChI: InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(3)InChIKey: XNGIFLGASWRNHJ-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
(5)Std. InChIKey: XNGIFLGASWRNHJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 4200mg/kg (4200mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 246, Pg. 851, 1958. |
| rat | LD50 | oral | 10400mg/kg (10400mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 317, 1986. |