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CAS No.: | 89-86-1 |
---|---|
Name: | 2,4-Dihydroxybenzoic acid |
Article Data: | 104 |
Molecular Structure: | |
Formula: | C7H6O4 |
Molecular Weight: | 154.122 |
Synonyms: | beta-Resorcylicacid (8CI);4-Carboxyresorcinol;4-Hydroxysalicylicacid;Coupler 320;NSC 13564;NSC 4740;p-Hydroxysalicylic acid;beta-Resorcylic acid; |
EINECS: | 201-946-9 |
Density: | 1.56 g/cm3 |
Melting Point: | 225-227 °C |
Boiling Point: | 414.833 °C at 760 mmHg |
Flash Point: | 218.835 °C |
Solubility: | soluble in ethanol, diethyl ether and hot water |
Appearance: | cream to slightly beige or pink crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 77.76000 |
LogP: | 0.79600 |
Conditions | Yield |
---|---|
With hydrogenchloride; CO2; potassium carbonate In water | 96.7% |
With potassium dicarbonate; water | |
With sodium hydrogencarbonate anschliessendes Einleiten von Kohlendioxid; |
Conditions | Yield |
---|---|
With hydrogenchloride; sodium hydroxide; CO2 In water | 95.4% |
With CO2; potassium carbonate In water | 87.4% |
Conditions | Yield |
---|---|
With sodium chlorite; sodium methylate In dimethyl sulfoxide | 95% |
With tert.-butylhydroperoxide; copper(ll) bromide In water; acetonitrile at 20℃; for 9h; Inert atmosphere; chemoselective reaction; | 91% |
With dihydrogen peroxide; silver nitrate In acetonitrile at 50℃; for 1h; chemoselective reaction; | 90% |
With potassium carbonate beim Schmelzen; |
Conditions | Yield |
---|---|
With dihydrogen peroxide In water at 20℃; for 1h; UV-irradiation; Green chemistry; regioselective reaction; | 92% |
1,3-dihydroxy-4-dihydroxymethyl benzene
4-hydroxysalicylic acid
Conditions | Yield |
---|---|
With tert.-butylhydroperoxide; copper(ll) bromide In water; dimethyl sulfoxide for 22h; Inert atmosphere; Reflux; chemoselective reaction; | 89% |
Conditions | Yield |
---|---|
With N-bromophthalimide; mercury(II) diacetate In chloroform at 20℃; for 2h; | 86% |
Multi-step reaction with 2 steps 1: iodine 2: aq.-ethanolic NaOH-solution View Scheme | |
With dihydrogen peroxide In water at 22 - 25℃; for 11688h; |
Conditions | Yield |
---|---|
With hydrogenchloride; CO2; potassium carbonate In water | 85% |
Conditions | Yield |
---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 30℃; under 15001.5 Torr; for 28h; Solvent; Reagent/catalyst; Kolbe-Schmidt Synthesis; Autoclave; | 84% |
With water; sodium hydrogencarbonate at 100℃; for 3h; Kolbe-Schmidt Synthesis; | 64% |
With potassium hydrogencarbonate In water for 4h; Reflux; |
Conditions | Yield |
---|---|
With iodine; dimethyl sulfoxide at 120℃; for 28h; Sealed tube; Green chemistry; | 83% |
acetic anhydride
2,4,4'-Triacetoxy-3'-methoxy-chalkon
A
4-hydroxysalicylic acid
B
3-methoxy-4-hydroxybenzoic acid
Conditions | Yield |
---|---|
With ruthenium(IV) oxide; sodium periodate 1) 5 h, room temp., pyridine; 2) acetone, water, 20 min : decomposition reaction; | A 54% B 73% |
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The 2,4-Dihydroxybenzoic acid, with the CAS registry number 89-86-1, is also known as beta-Resorcylic acid. It belongs to the product categories of Intermediates of Dyes and Pigments; Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid Derivative; Organic acids; Building Blocks; C7; Carbonyl Compounds; Carboxylic Acids; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 201-946-9. This chemical's molecular formula is C7H6O4 and molecular weight is 154.12. What's more, its systematic name is 2,4-Dihydroxybenzoic acid. Its classification code is Reproductive Effect. This chemical should be sealed and stored in a cool and dry place. It is used as an intermediate for dyestuffs and drugs. is a dihydroxybenzoic acid. As a resorcyclic acid, it is one of the three isomeric crystalline acids that are both carboxyl derivatives of resorcinol and dihydroxy derivatives of benzoic acid. It is a degradation product of cyanidin glycosides from tart cherries in cell cultures. It is also a metabolite found in human plasma after cranberry juice consumption.
Physical properties of 2,4-Dihydroxybenzoic acid are: (1)ACD/LogP: 1.765; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.08; (4)ACD/LogD (pH 7.4): -1.39; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 77.76 Å2; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 36.946 cm3; (15)Molar Volume: 98.823 cm3; (16)Polarizability: 14.647×10-24cm3; (17)Surface Tension: 84.3 dyne/cm; (18)Density: 1.56 g/cm3; (19)Flash Point: 218.835 °C; (20)Enthalpy of Vaporization: 70.412 kJ/mol; (21)Boiling Point: 414.833 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4-dihydroxy-benzaldehyde. This reaction will need reagents NaClO2, CH3ONa and solvent dimethylsulfoxide. The yield is about 95%.
Uses of 2,4-Dihydroxybenzoic acid: it can be used to produce 2,4-dihydroxy-benzoic acid methyl ester by heating. It will need reagent H2SO4 with the reaction time of 72 hours. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
This chemical 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. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(c(cc1O)O)C(=O)O
(2)Std. InChI: InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
(3)Std. InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 800mg/kg (800mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 196, Pg. 478, 1976. |