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CAS No.: | 490-79-9 |
---|---|
Name: | 2,5-Dihydroxybenzoic acid |
Article Data: | 94 |
Molecular Structure: | |
Formula: | C7H6O4 |
Molecular Weight: | 154.122 |
Synonyms: | Gentisicacid (8CI);2,5-DHBA;2,5-Dihydroxybenzoic acid;3,6-Dihydroxybenzoic acid;5-Hydroxysalicylic acid;Carboxyhydroquinone;Gensigen;Gensigon;Gentisinic acid;Hydroquinonecarboxylic acid;NSC 27224;NSC 49098;NSC 78825; |
EINECS: | 207-718-5 |
Density: | 1.559 g/cm3 |
Melting Point: | 204-208 °C(lit.) |
Boiling Point: | 406.9 °C at 760 mmHg |
Flash Point: | 214 °C |
Solubility: | soluble in water |
Appearance: | white to light beige crystalline powder |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 77.76000 |
LogP: | 0.79600 |
2,5-dihydroxybenzoic acid.
Conditions | Yield |
---|---|
With methanol; iodine at 20℃; for 48h; | 96% |
A
2,5-dihydroxybenzoic acid.
B
3,4-dihydro-5,8-dihydroxy-3-methylisocoumarin
Conditions | Yield |
---|---|
In trifluoroacetic acid for 17h; Heating; | A 25% B 31% C 8.5% |
benzoic acid
A
2,3-Dihydroxybenzoic acid
B
2,5-dihydroxybenzoic acid.
C
3-Carboxyphenol
D
salicylic acid
E
4-hydroxy-benzoic acid
Conditions | Yield |
---|---|
With oxygen; iron(II) sulfate In water at 40℃; for 3h; Product distribution; pH 6.8 buffer; | A 9% B 5% C 14% D 4% E 9% |
benzoic acid
A
2,3-Dihydroxybenzoic acid
B
2,5-dihydroxybenzoic acid.
C
3-Carboxyphenol
D
4-hydroxy-benzoic acid
Conditions | Yield |
---|---|
With oxygen; iron(II) sulfate In water at 40℃; for 3h; Further byproducts given; | A 9% B 5% C 14% D 9% |
Conditions | Yield |
---|---|
With potassium hydroxide durch Schmelzen; |
Conditions | Yield |
---|---|
With permanganate(VII) ion; magnesium sulfate at 85℃; folgende Verseifung mit Salzsaeure; |
Conditions | Yield |
---|---|
Diazotization.Kochen der erhaltenen Diazoverbindung mit Wasser; |
Conditions | Yield |
---|---|
With potassium hydroxide |
Conditions | Yield |
---|---|
With hydrogen bromide |
Conditions | Yield |
---|---|
With sodium hydroxide; copper | |
With sodium hydroxide |
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The IUPAC name of Gentisic acid is 2,5-dihydroxybenzoic acid. With the CAS registry number 490-79-9, it is also named as Acido 2,5-diidrossibenzoico. The product's categories are Organic Acids; Analytical Chemistry; Mass Spectrometry; Matrix Materials (MALDI-TOF-MS). Besides, it is white to light beige crystalline powder. In addition, its molecular formula is C7H6O4 and molecular weight is 154.12.
The other characteristics of this product can be summarized as: (1)EINECS: 207-718-5; (2)ACD/LogP: 1.56; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -1.46; (5)ACD/LogD (pH 7.4): -1.59; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 4; (11)#H bond donors: 3; (12)#Freely Rotating Bonds: 3; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 36.94 cm3; (15)Molar Volume: 98.8 cm3; (16)Surface Tension: 84.2 dyne/cm; (17)Density: 1.559 g/cm3; (18)Flash Point: 214 °C; (19)Melting point: 204-207 °C; (20)Enthalpy of Vaporization: 69.45 kJ/mol; (21)Boiling Point: 406.9 °C at 760 mmHg; (22)Vapour Pressure: 2.38E-07 mmHg at 25 °C.
Preparation of Gentisic acid: this chemical can be prepared by carboxylation of Hydroquinone:
C6H4(OH)2 + CO2 → C6H3(CO2H)(OH)2
Uses of Gentisic acid: this chemical can be used as an antioxidant excipient in some pharmaceutical preparations. In the laboratory, it is used in matrix-assisted laser MALDI mass spectrometry as a sample matrix. Furthermore, it can react with Methanol to get 2,5-Dihydroxy-benzoic acid methyl ester.
This reaction needs 95 percent H2SO4 by heating. The yield is 96 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. It is also harmful if swallowed. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)c1cc(O)ccc1O
(2)InChI: InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
(3)InChIKey: WXTMDXOMEHJXQO-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
(5)Std. InChIKey: WXTMDXOMEHJXQO-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 374mg/kg (374mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 42, Pg. 254, 1953. |
mouse | LD50 | oral | 4500mg/kg (4500mg/kg) | British Journal of Pharmacology and Chemotherapy. Vol. 8, Pg. 30, 1953. | |
rat | LD50 | intraperitoneal | 3gm/kg (3000mg/kg) | Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973. |