CAS No.501-97-3,3-(4-Hydroxyphenyl)propionic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	501-97-3
Name:	3-(4-Hydroxyphenyl)propionic acid
Article Data:	101

Formula:	C₉H₁₀O₃
Molecular Weight:	166.177
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;
EINECS:	207-931-3
Density:	1.26 g/cm³
Melting Point:	129-131 °C(lit.)
Boiling Point:	352.4 °C at 760 mmHg
Flash Point:	181.1 °C
Solubility:	slightly soluble in water
Appearance:	Pale-yellow crystals
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
PSA:	57.53000
LogP:	1.40940

Synthetic route

: 7400-08-0
p-Coumaric Acid

: 501-97-3
4-hydroxyphenylpropionic acid

Conditions

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%

: 7400-08-0
para-coumaric acid

: 501-97-3
4-hydroxyphenylpropionic acid

Conditions

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

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

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

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

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

Conditions	Yield
With hydrogen bromide Heating;	91%

: 6272-45-3
(E)-4-benzyloxycinnamic acid

: 501-97-3
4-hydroxyphenylpropionic acid

Conditions

Conditions	Yield
With hydrogen; platinum	89%

: 107-13-1
acrylonitrile

: 108-95-2
phenol

: 501-97-3
4-hydroxyphenylpropionic acid

Conditions

Conditions	Yield
With hydrogenchloride; aluminum (III) chloride at 180 - 200℃; under 5250.53 - 7500.75 Torr; Temperature;	87.5%

: 1643-29-4
3-(4-iodophenyl)propionic acid

: 501-97-3
4-hydroxyphenylpropionic acid

Conditions

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%

Raw Materials

60-82-2

60-18-4

Downstream Products

108-95-2

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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.