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3-(2-Hydroxyphenyl)propionic acid

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Name

3-(2-Hydroxyphenyl)propionic acid

EINECS N/A
CAS No. 495-78-3 Density 1.26 g/cm3
PSA 57.53000 LogP 1.40940
Solubility N/A Melting Point 86-89 °C(lit.)
Formula C9H10O3 Boiling Point 335.9 °C at 760 mmHg
Molecular Weight 166.177 Flash Point 171.2 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 495-78-3 (3-(2-HYDROXYPHENYL)PROPIONIC ACID) Hazard Symbols IrritantXi
Synonyms

Hydrocinnamicacid, o-hydroxy- (8CI);2-Hydroxybenzenepropanoic acid;3-(2-Hydroxyphenyl)propanoic acid;Hydro-o-coumaric acid;Hydrocoumaric acid;Melilotic acid;Salicylacetic acid;o-Hydroxyhydrocinnamic acid;o-Hydroxyphenylpropionic acid;

Article Data 34

3-(2-Hydroxyphenyl)propionic acid Specification

The 3-(2-Hydroxyphenyl)propionic acid, with the CAS registry number 495-78-3, is also called 2-hydroxybenzenepropanoic acid. The molecular formula of the chemical is C9H10O3. And it belongs to the following product categories: Aromatic Propionic Acids; C9; Carbonyl Compounds; Carboxylic Acids.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (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): 13.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 43.88 cm3; (15)Molar Volume: 131.8 cm3; (16)Polarizability: 17.39×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 171.2 °C; (20)Enthalpy of Vaporization: 61.11 kJ/mol; (21)Boiling Point: 335.9 °C at 760 mmHg; (22)Vapour Pressure: 4.56E-05 mmHg at 25°C.

Preparation of 3-(2-Hydroxyphenyl)propionic acid: This chemical can be prepared by p2-hydroxy-trans-cinnamic acid. The reaction will need reagent hydrogen, catelyst Pd/C, and the menstruum ethanol. The reaction time is 90 min and the yield is about 99%. 

Uses of 3-(2-Hydroxyphenyl)propionic acid: It can react with chloromethyl-benzene to produce 3-(2-benzyloxy-phenyl)-propionic acid benzyl ester. This reaction will need reagent K2CO3 and KI, and the menstruum acetone. The reaction time is 12 hour with heating, and the yield is about 75%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCc1ccccc1O
(2)InChI: InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
(3)InChIKey: CJBDUOMQLFKVQC-UHFFFAOYAX

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