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| CAS No.: | 501-89-3 |
|---|---|
| Name: | 4-CARBOXYPHENYLACETIC ACID |
| Article Data: | 35 |
| Molecular Structure: | |
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| Formula: | C9H8O4 |
| Molecular Weight: | 180.16 |
| Synonyms: | p-Toluicacid, a-carboxy- (6CI,7CI,8CI);(p-Carboxyphenyl)acetic acid;4-(Carboxymethyl)benzoic acid;p-(Carboxymethyl)benzoic acid;p-Carboxyphenoxyacetic acid;Homoterephthalic acid;p-Carboxy-a-toluic acid;a-Carboxy-p-toluic acid;NSC 2109; |
| Density: | 1.392 g/cm3 |
| Melting Point: | 234-236 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 402.5 °C at 760 mmHg |
| Flash Point: | 211.4 °C |
| Safety: | 24/25 |
| PSA: | 74.60000 |
| LogP: | 1.01190 |
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- 512787-38-1
methyl 4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)benzoate
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride In 1,4-dioxane for 24h; Heating; | 94% |
- 50685-26-2
4-(cyanomethyl)benzoic acid
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid for 6h; Heating; | 90% |
| With sodium hydroxide In hydrogenchloride | 11.7% |
| With sodium hydroxide In hydrogenchloride | 11.7% |
| With sulfuric acid at 80℃; for 10h; | |
| With sodium hydroxide; water In dimethyl sulfoxide at 110℃; for 4.5h; |
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid In water at 5℃; | 87% |
| With sodium hydroxide In methanol at 90℃; | 70% |
| With sodium hydroxide | |
| With sulfuric acid; water at 125℃; | |
| With water; sodium hydroxide In methanol at 90℃; for 12h; |
- 201230-82-2
carbon monoxide
- 85267-37-4
(4-Cyano-benzyl)-triethyl-ammonium; bromide
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dicobalt octacarbonyl at 65℃; Irradiation; | 85% |
| Conditions | Yield |
|---|---|
| With water; potassium hydroxide at 110℃; for 4h; | 81% |
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: sodium 4-acetyl-phenylacetate With potassium hydroxide In 1,4-dioxane; water at 0℃; for 0.166667h; Cooling with ice; Stage #2: With bromine In 1,4-dioxane; water at 0℃; for 3h; Cooling with ice; | 80.2% |
| Conditions | Yield |
|---|---|
| dicobalt octacarbonyl In sodium hydroxide at 65℃; for 15h; | 80% |
- 201230-82-2
carbon monoxide
- 85267-35-2
N-(4-bromobenzyl)-N,N,N-triethylammonium bromide
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dicobalt octacarbonyl at 65℃; Irradiation; | 80% |
- 201230-82-2
carbon monoxide
- 17201-43-3
4-cyanobenzyl bromide
A
- 501-89-3
4-(carboxymethyl)benzoic acid
B
- 29903-10-4
4,4'-(2-oxopropane-1,3-diyl)dibenzonitrile
| Conditions | Yield |
|---|---|
| With sodium hydroxide; cobalt tricarbonyl nitrosyl; trimethyldodecylammonium chloride In benzene under 760 Torr; Ambient temperature; | A 80% B 2% |
- 201230-82-2
carbon monoxide
- 5197-90-0
(4-chlorobenzyl)-tri-(ethyl)-ammonium chloride
- 501-89-3
4-(carboxymethyl)benzoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide; dicobalt octacarbonyl at 65℃; Irradiation; | 75% |
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Specification
The Benzeneacetic acid, 4-carboxy-, with the CAS registry number 501-89-3, is also known as Carboxyphenylaceticacid. This chemical's molecular formula is C9H8O4 and molecular weight is 180.16. What's more, its IUPAC name is called 4-(carboxymethyl)benzoic acid.
Physical properties of Benzeneacetic acid, 4-carboxy-: (1)ACD/LogP: 1.18; (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: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.6 Å2; (11)Index of Refraction: 1.6; (12)Molar Refractivity: 44.29 cm3; (13)Molar Volume: 129.4 cm3; (14)Surface Tension: 65.2 dyne/cm; (15)Density: 1.392 g/cm3; (15)Flash Point: 211.4 °C; (16)Enthalpy of Vaporization: 68.94 kJ/mol; (17)Boiling Point: 402.5 °C at 760 mmHg; (18)Vapour Pressure: 3.34E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by4-cyanomethyl-benzoic acid methyl ester. This reaction will need reagent sulfuric acid and solvent water. The yield is about 87%.
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Uses of Benzeneacetic acid, 4-carboxy-: it can be used to produce (4-methoxycarbonyl-phenyl)-acetic acid methyl ester at temperature of 20 - 25 °C. This reaction will need reflux for 4.5 hours. It will need reagent sulphuric acid. The yield is about 91%.
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You can still convert the following datas into molecular structure:
(1)SMILES: C1=CC(=CC=C1CC(=O)O)C(=O)O
(2)InChI: InChI=1S/C9H8O4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
(3)InChIKey: DMEDOWYXHVUPMO-UHFFFAOYSA-N