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CAS No.: | 621-37-4 |
---|---|
Name: | 3-Hydroxyphenylacetic acid |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C8H8O3 |
Molecular Weight: | 152.15 |
Synonyms: | 2-(3-hydroxyphenyl)acetic acid;3-Hydroxyphenylacetic acid; |
EINECS: | 210-684-4 |
Density: | 1.319 g/cm3 |
Melting Point: | 129-133 °C(lit.) |
Boiling Point: | 349 °C at 760 mmHg |
Flash Point: | 179.1 °C |
Appearance: | White Powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 57.53000 |
LogP: | 1.01930 |
<3-(allyloxy)phenyl>acetic acid
3-hydroxyphenylacetic acid
Conditions | Yield |
---|---|
With sodium tetrahydroborate; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran for 1h; | 98% |
3-hydroxyphenylacetic acid
Conditions | Yield |
---|---|
With water; lithium hydroxide In tetrahydrofuran; methanol at 20℃; for 12h; | 85% |
Conditions | Yield |
---|---|
With copper(I) oxide; 1D-1-O-Methyl-muco-inostol; sodium hydroxide In water at 100℃; for 6h; | 71% |
With copper(I) oxide; 1-D-O-Methyl-chiro-inositol; sodium hydroxide In water at 100℃; for 6h; | 71% |
Conditions | Yield |
---|---|
With caesium carbonate In methanol for 1h; UV-irradiation; Inert atmosphere; | A 53% B 45% |
methanol
3-chlorophenylacetic acid
A
benzyl methyl ether
B
3-hydroxyphenylacetic acid
C
benzyl alcohol
Conditions | Yield |
---|---|
With caesium carbonate In aq. buffer for 1h; UV-irradiation; Inert atmosphere; | A 8% B 47% C 34% |
3-hydroxyphenylacetic acid
Conditions | Yield |
---|---|
With indium; deuterated ammonium chloride In tetrahydrofuran-d8; water-d2 at 20℃; for 24h; Reflux; chemoselective reaction; | 32% |
Conditions | Yield |
---|---|
With sodium hydroxide; aluminum nickel |
Conditions | Yield |
---|---|
With diammonium sulfide; sulfur; isopropyl alcohol at 160℃; Erhitzen des von Ammoniak, Schwefelwasserstoff und Isopropylalkohol befreiten Reaktionsgemisches mit wss. Natronlauge; | |
Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
With hydrogen iodide | |
With hydrogen iodide |
3-Hydroxyphenylacetonitrile
3-hydroxyphenylacetic acid
Conditions | Yield |
---|---|
With hydrogenchloride |
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1. Introduction of 3-Hydroxyphenylacetic acid
3-Hydroxyphenylacetic acid, with the CAS registry number 621-37-4, is also known as 3-Hydroxyphenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Aromatics; Carbonyl Compounds; Carboxylic Acids. What's more, its IUPAC name is 2-(3-hydroxyphenyl)acetic acid.
2. Properties of 3-Hydroxyphenylacetic acid
(1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 39.24 cm3; (15)Molar Volume: 115.3 cm3; (16)Surface Tension: 59.8 dyne/cm; (17)Density: 1.319 g/cm3; (18)Flash Point: 179.1 °C; (19)Enthalpy of Vaporization: 62.63 kJ/mol; (20)Boiling Point: 349 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-05 mmHg at 25°C.
3. Structure Descriptors of 3-Hydroxyphenylacetic acid
(1)Canonical SMILES: C1=CC(=CC(=C1)O)CC(=O)O
(2)InChI: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
(3)InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
4. Safety Information of 3-Hydroxyphenylacetic acid
Hazard Symbols:Xi
Risk Codes:
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Description:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
5. Preparation of 3-Hydroxyphenylacetic acid
3-Hydroxyphenylacetic acid can be prepared by (3-hydroxy-phenyl)-acetic acid and 3-bromo-propene by heating. This reaction will need reagent NaH and solvent tetrahydrofuran. The reaction time is 15 hours. The yield is about 98%.
6. Use of 3-Hydroxyphenylacetic acid
3-Hydroxyphenylacetic acid can be used to produce ethyl 3-hydroxyphenylacetate by heating. It will need reagent H2SO4 with reaction time of 7 hours. The yield is about 94%.
7. Other details of 3-Hydroxyphenylacetic acid
When you are using this chemical, please be cautious about it as the following:
3-Hydroxyphenylacetic acid is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You need wear suitable protective clothing.