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Cas Database |
| Name |
3-(4-Hydroxyphenyl)propionic acid |
EINECS | 207-931-3 |
| CAS No. | 501-97-3 | Density | 1.26 g/cm3 |
| PSA | 57.53000 | LogP | 1.40940 |
| Solubility | slightly soluble in water | Melting Point |
129-131 °C(lit.) |
| Formula | C9H10O3 | Boiling Point | 352.4 °C at 760 mmHg |
| Molecular Weight | 166.177 | Flash Point | 181.1 °C |
| Transport Information | N/A | Appearance | Pale-yellow crystals |
| Safety | 26-36-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Hydrocinnamicacid, p-hydroxy- (7CI,8CI);2,3-Dihydro-p-coumaric acid;3-(4-Hydroxyphenyl)propanoic acid;3-(4'-Hydroxyphenyl)propionic acid;3-(p-Hydroxyphenyl)propanoic acid;3-(p-Hydroxyphenyl)propionic acid;4-(2-Carboxyethyl)phenol;4-Hydroxybenzenepropanoic acid;4-Hydroxydihydrocinnamic acid;Desaminotyrosine;Dihydro-p-coumaric acid;Hydro-p-coumaric acid;NSC 40949;NSC 65596;Phloretic acid;QuantaBlu;p-Hydroxyhydrocinnamic acid;p-Hydroxylbenzylacetic acid;p-Hydroxyphenylpropionic acid;b-(4-Hydroxyphenyl)propionic acid;b-(p-Hydroxyphenyl)propionic acid; |
Article Data | 101 |
3-(4-Hydroxyphenyl)propionic acid Synthetic route
| Conditions | Yield |
|---|---|
| With hydrogen; platinum(IV) oxide In methanol under 760 Torr; Ambient temperature; | 100% |
| With hydrogen; palladium on activated charcoal In methanol | 100% |
| With hydrogen; palladium on activated charcoal In ethyl acetate at 20℃; | 99% |
| Conditions | Yield |
|---|---|
| With 5% Pd(II)/C(eggshell); hydrogen In methanol; water for 3h; | 99% |
| Stage #1: para-coumaric acid With palladium diacetate; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In ethyl acetate at 25℃; for 12h; Schlenk technique; Inert atmosphere; Stage #2: With hydrogenchloride In water | 99% |
| With palladium diacetate; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In ethyl acetate at 25℃; for 12h; Sealed tube; Inert atmosphere; chemoselective reaction; | 99% |
- 84253-22-5
3-[4-(2,4-Dimethyl-benzyloxy)-phenyl]-propionic acid
- 501-97-3
4-hydroxyphenylpropionic acid
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In ethanol under 3040 Torr; for 15h; | 98% |
- 31770-76-0
3-(4-hydroxyphenyl)propionic acid benzyl ester
- 501-97-3
4-hydroxyphenylpropionic acid
| Conditions | Yield |
|---|---|
| With aluminum oxide for 0.15h; microwave irradiation; | 92% |
- 20170-32-5
4-hydroxy-3,5-di-tert-butylphenylpropionic acid
- 501-97-3
4-hydroxyphenylpropionic acid
| Conditions | Yield |
|---|---|
| With hydrogen bromide for 2h; Heating; | 92% |
- 23838-70-2
3-(4-hydroxyphenyl)propanoic acid amide
- 501-97-3
4-hydroxyphenylpropionic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide at 80℃; for 4h; Green chemistry; | 91.5% |
- 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate
- 501-97-3
4-hydroxyphenylpropionic acid
| Conditions | Yield |
|---|---|
| With hydrogen bromide Heating; | 91% |
| Conditions | Yield |
|---|---|
| With hydrogen; platinum | 89% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; aluminum (III) chloride at 180 - 200℃; under 5250.53 - 7500.75 Torr; Temperature; | 87.5% |
| Conditions | Yield |
|---|---|
| With copper(I) oxide; 1D-1-O-Methyl-muco-inostol; sodium hydroxide In water at 100℃; for 6h; | 79% |
| With copper(I) oxide; 1-D-O-Methyl-chiro-inositol; sodium hydroxide In water at 100℃; for 6h; | 79% |
3-(4-Hydroxyphenyl)propionic acid Specification
The IUPAC name of 3-(4-Hydroxyphenyl)propionic acid is 3-(4-Hydroxyphenyl)propanoic acid. With the CAS registry number 501-97-3, it is also named as Dihydro-p-coumaric acid. The product's categories are Aromatic Propionic Acids; Organic acids; Aromatics. Besides, it is pale-yellow crystals, which should be stored in sealed, ventilated and dry place at 2-8 °C. In addition, this chemical is slightly soluble in water.
The other characteristics of this product can be summarized as: (1)EINECS: 207-931-3; (2)ACD/LogP: 1.10; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 0.27; (5)ACD/LogD (pH 7.4): -1.53; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 14.04; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 3; (11)H bond donors: 2; (12)Freely Rotating Bonds: 4; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 43.88 cm3; (15)Molar Volume: 131.8 cm3; (16)Surface Tension: 55.9 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 181.1 °C; (19)Melting point: 126-130 °C; (20)Enthalpy of Vaporization: 63.02 kJ/mol; (21)Boiling Point: 352.4 °C at 760 mmHg; (22)Vapour Pressure: 1.43E-05 mmHg at 25 °C.
Preparation of 3-(4-Hydroxyphenyl)propionic acid: this chemical can be prepared by 3t-(4-Hydroxy-phenyl)-acrylic acid.
This reaction needs H2, PtO2 and Methanol at ambient temperature. The reaction pressure is 760 Kpa. The yield is 100 %.
Uses of 3-(4-Hydroxyphenyl)propionic acid: this chemical can be used as Antioxidant and pharmaceutical intermediates. Additionally, it can react with Methanol to get 3-(4-Hydroxy-phenyl)-propionic acid methyl ester.
This reaction needs 4N HCl. The yield is 100 %.
When you are using this chemical, please be cautious about it as the following: 3-(4-Hydroxyphenyl)propionic acid is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)CCc1ccc(O)cc1
(2)InChI:InChI=1/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
(3)InChIKey:NMHMNPHRMNGLLB-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)
(5)Std. InChIKey:NMHMNPHRMNGLLB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 1809mg/kg (1809mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Oyo Yakuri. Pharmacometrics. Vol. 12, Pg. 265, 1976. |
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