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Cas Database |
| Name |
p-Acetylamino benzoic acid |
EINECS | 209-114-7 |
| CAS No. | 556-08-1 | Density | 1.326 g/cm3 |
| PSA | 66.40000 | LogP | 1.41620 |
| Solubility | <0.1 g/100 mL at 21 °C in water | Melting Point |
259-262 °C (dec.)(lit.) |
| Formula | C9H9NO3 | Boiling Point | 439.6 °C at 760 mmHg |
| Molecular Weight | 179.175 | Flash Point | 219.7 °C |
| Transport Information | N/A | Appearance | white to beige in colour crystalline powder |
| Safety | 24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzoicacid, p-acetamido- (6CI,7CI,8CI);4-(Acetylamino)benzoic acid;4-Acetamidobenzoic acid;4'-Carboxyacetanilide;Acedoben;N-Acetyl-p-aminobenzoicacid;NSC 4002;p-(Acetoamino)benzoic acid;p-(Acetylamino)benzoic acid;p-Acetamidobenzoic acid;p-Acetaminobenzoic acid; |
Article Data | 111 |
p-Acetylamino benzoic acid Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: acetic anhydride; 4-amino-benzoic acid With pyridine at 20℃; for 5h; Stage #2: With hydrogenchloride In water pH=2 - 3; Stage #3: In water | 99% |
| With pyridine at 20℃; for 5h; | 99% |
| With formic acid at 55℃; under 450.045 Torr; for 2.66667h; Temperature; Pressure; | 96% |
| Conditions | Yield |
|---|---|
| With sodium chlorite; sodium dihydrogenphosphate; dihydrogen peroxide In methanol; water; acetonitrile at 10℃; for 1h; | 98% |
| With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 98% |
| With copper acetylacetonate; oxygen; sodium hydroxide; 1,3-bis(2,4,6-trimethylphenyl)-2-imidazolidinylidene In water at 50℃; under 760.051 Torr; for 12h; Sealed tube; | 90% |
| Conditions | Yield |
|---|---|
| In acetic acid for 2.25h; Reflux; chemoselective reaction; | 98% |
| Conditions | Yield |
|---|---|
| With oxygen; cobalt(II) acetate; sodium bromide In acetic acid at 90℃; for 1h; Product distribution; Kinetics; var. concentration of reagents, var. temperature, var. time; | 97.9% |
| With potassium permanganate In water for 1.5h; Heating; | 70% |
| With cobalt(II) acetate; ozone; acetic acid at 95℃; for 10h; Kinetics; | 35.5% |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 3h; Heating; | 91% |
| With silica gel at 20℃; for 2.5h; Green chemistry; chemoselective reaction; | 82% |
| With pyridine | |
| With triethylamine In tetrahydrofuran at 20℃; |
| Conditions | Yield |
|---|---|
| at 150℃; microwave irradiation; | 91% |
| With magnesia In neat (no solvent) at 70℃; for 0.583333h; Green chemistry; chemoselective reaction; | 91% |
| With aluminum oxide at 70℃; for 0.5h; Neat (no solvent); | 88% |
| With zinc(II) acetate dihydrate for 0.1h; Microwave irradiation; Sealed tube; chemoselective reaction; | 81% |
| With hydrazine hydrate for 4h; Heating; | 59% |
- 108-24-7
acetic anhydride
- 150-13-0
4-amino-benzoic acid
- 64-19-7
acetic acid
- 556-08-1
p-(acetylamino)benzoic acid
| Conditions | Yield |
|---|---|
| for 0.25h; Reflux; | 90% |
- 124-38-9
carbon dioxide
- 16704-37-3
4-acetamidophenyl sulfurofluoridate
- 556-08-1
p-(acetylamino)benzoic acid
| Conditions | Yield |
|---|---|
| With manganese; bis(triphenylphosphine)nickel(II) chloride; 2.9-dimethyl-1,10-phenanthroline In N,N-dimethyl-formamide at 20℃; under 760.051 Torr; for 20h; Schlenk technique; Inert atmosphere; Glovebox; | 83% |
- 556-08-1
p-(acetylamino)benzoic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-acetylamino-benzoic acid allyl ester With sodium tetrahydroborate In dimethyl sulfoxide at 20℃; Stage #2: With hydrogenchloride; water In dimethyl sulfoxide for 0.5h; chemoselective reaction; | 81% |
| With iodine; dimethyl sulfoxide for 0.5h; Heating; | 78% |
| Conditions | Yield |
|---|---|
| With copper(ll) sulfate pentahydrate In methanol at 20℃; for 0.0833333h; | 79% |
p-Acetylamino benzoic acid Specification
This chemical is called Benzoic acid, 4-(acetylamino)-, and its systematic name is 4-(acetylamino)benzoic acid. With the molecular formula of C9H9NO3, its molecular weight is 179.17. The CAS registry number of this chemical is 556-08-1. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts.
Other characteristics of the Benzoic acid, 4-(acetylamino)- can be summarised as followings: (1)ACD/LogP: 1.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -1.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 47.45 cm3; (15)Molar Volume: 135 cm3; (16)Polarizability: 18.81×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.326 g/cm3; (19)Flash Point: 219.7 °C; (20)Enthalpy of Vaporization: 73.42 kJ/mol; (21)Boiling Point: 439.6 °C at 760 mmHg; (22)Vapour Pressure: 1.66E-08 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 4-(acetylamino)- could be obtained by the reactants of 4-amino-benzoic acid and acetyl chloride. This reaction needs the reagent of pyridine.
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Uses of this chemical: The Benzoic acid, 4-(acetylamino)- could react with 1-(2-hydroxy-phenyl)-ethanone, and obtain the 4-acetylamino-benzoic acid 2-acetyl-phenyl ester. This reaction needs the reagent of pyridine, and the solvent of POCl3. The yield is 42 %. In addition, this reaction should be taken at the temperature of 60-80 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1ccc(cc1)C(=O)O)C
2.InChI: InChI=1/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
3.InChIKey: QCXJEYYXVJIFCE-UHFFFAOYAT
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