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CAS No.: | 3336-41-2 |
---|---|
Name: | 3,5-Dichloro-4-hydroxybenzoic acid |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H4Cl2O3 |
Molecular Weight: | 207.013 |
Synonyms: | 4-Hydroxy-3,5-dichlorobenzoic acid;NSC 21185; |
EINECS: | 222-071-9 |
Density: | 1.665 g/cm3 |
Melting Point: | 264-266 °C(lit.) |
Boiling Point: | 328.2 °C at 760 mmHg |
Flash Point: | 152.3 °C |
Appearance: | White to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 57.53000 |
LogP: | 2.39720 |
carbon dioxide
A
3,5-dichloro-4-hydroxybenzoic acid
B
2,4-dichloro-3-hydroxybenzoic acid
Conditions | Yield |
---|---|
Stage #1: (2,6-dichlorophenoxy)triethylsilane With sec.-butyllithium In tetrahydrofuran; cyclohexane at -75℃; for 0.75h; Stage #2: carbon dioxide In tetrahydrofuran; cyclohexane | A n/a B 70% |
Conditions | Yield |
---|---|
With hydrogenchloride; dihydrogen peroxide; acetic acid In water at 60℃; for 4h; Solvent; | 68% |
With hydrogenchloride; dihydrogen peroxide In water | 63.5% |
With chlorine; acetic acid |
3,5-dichloro-4-methoxybenzoic acid
3,5-dichloro-4-hydroxybenzoic acid
Conditions | Yield |
---|---|
With hydrogen iodide at 130 - 140℃; im geschlossenen Rohr; | |
With hydrogen iodide | |
With diazomethane |
Conditions | Yield |
---|---|
With antimonypentachloride |
ethyl 3,5-dichloro-4-hydroxybenzoate
3,5-dichloro-4-hydroxybenzoic acid
Conditions | Yield |
---|---|
With potassium hydroxide | |
With potassium hydroxide |
2-hydroxyl-5-carboxylbenzenesulfonic acid
3,5-dichloro-4-hydroxybenzoic acid
Conditions | Yield |
---|---|
With water; chlorine |
4-hydroxy-benzoic acid
A
3-chloro-4-hydroxybenzoic acid
B
3,5-dichloro-4-hydroxybenzoic acid
Conditions | Yield |
---|---|
With sodium hydroxide; sodium hypochlorite at 20℃; for 1h; pH > 12; Yield given. Yields of byproduct given. Title compound not separated from byproducts; | |
With sodium hydroxide; sodium hypochlorite at 20℃; for 1h; pH > 12; Yield given. Yields of byproduct given. Title compound not separated from byproducts; |
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This chemical is called Benzoic acid, 3,5-dichloro-4-hydroxy-, and its systematic name is 3,5-dichloro-4-hydroxybenzoic acid. With the molecular formula of C7H4Cl2O3, its molecular weight is 207.01. The CAS registry number of this chemical is 3336-41-2. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Acids & Esters; Chlorine Compounds; Phenols; Carboxylic Acids; C7.
Other characteristics of the Benzoic acid, 3,5-dichloro-4-hydroxy- can be summarised as followings: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 2.91; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.05; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 44.85 cm3; (15)Molar Volume: 124.2 cm3; (16)Polarizability: 17.78×10-24cm3; (17)Surface Tension: 67.4 dyne/cm; (18)Density: 1.665 g/cm3; (19)Flash Point: 152.3 °C; (20)Enthalpy of Vaporization: 60.23 kJ/mol; (21)Boiling Point: 328.2 °C at 760 mmHg; (22)Vapour Pressure: 7.79E-05 mmHg at 25°C.
Uses of this chemical: The Benzoic acid, 3,5-dichloro-4-hydroxy- could react with chloro-trimethyl-silane, and obtain the 3,5-dichloro-4-trimethylsiloxybenzoic acid trimethylsilyl ester. This reaction needs the reagent of triethylamine, and the solvent of toluene. The yield is 94 %. In addition, this reaction should be taken for 2 hours. The other condition is heating.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(cc(Cl)c1O)C(=O)O
2.InChI: InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
3.InChIKey: AULKDLUOQCUNOK-UHFFFAOYAH
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 650mg/kg (650mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Journal of Medicinal and Pharmaceutical Chemistry. Vol. 2, Pg. 213, 1960. |