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Cas Database |
| Name |
3,6-Dichlorosalicylic acid |
EINECS | 222-275-8 |
| CAS No. | 3401-80-7 | Density | 1.665 g/cm3 |
| PSA | 57.53000 | LogP | 2.39720 |
| Solubility | N/A | Melting Point |
approximate 195℃ (dec.) |
| Formula | C7H4Cl2O3 | Boiling Point | 306.7 °C at 760 mmHg |
| Molecular Weight | 207.013 | Flash Point | 139.3 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Salicylicacid, 3,6-dichloro- (6CI,7CI,8CI);2-Hydroxy-3,6-dichlorobenzoic acid;3,6-DCSA;3,6-Dichloro-2-hydroxybenzoic acid;3,6-Dichlorosalicylic acid;2-hydroxy-3,6-dichlorobenzoic acid;3,6-dichloro-2-hydroxybenzoic acid;benzoic acid, 3,6-dichloro-2-hydroxy-;Dicamba metabolite; |
Article Data | 21 |
3,6-Dichlorosalicylic acid Synthetic route
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| at 50℃; for 1h; Alkaline conditions; | 99% |
| With tin; sodium hydroxide In water at 50℃; for 1h; Reagent/catalyst; Temperature; | 98% |
| Stage #1: 5-bromo-3,6-dichlorosalicylic acid With 5%-palladium/activated carbon; hydrogen In water; ethyl acetate at 20℃; under 760.051 Torr; for 1h; Stage #2: With sodium hydroxide In water; ethyl acetate for 5h; | 77% |
- 27164-09-6
3,6-dichloro-2-hydroxybenzaldehyde
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With sodium dihydrogenphosphate; sodium chlorite trihydrate; aminosulfonic acid In 1,4-dioxane; water at 0 - 20℃; for 1h; | 88% |
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With methanol; sodium hydroxide at 130℃; under 6000.6 Torr; for 5h; Temperature; Pressure; Inert atmosphere; | 80% |
| Conditions | Yield |
|---|---|
| Stage #1: 2,5-dichlorophenol With potassium hydroxide; zinc In 5,5-dimethyl-1,3-cyclohexadiene at 130 - 135℃; for 0.5h; Inert atmosphere; Autoclave; Stage #2: carbon dioxide at 130 - 140℃; under 30003 Torr; Inert atmosphere; Autoclave; Stage #3: With hydrogenchloride In water at 60 - 80℃; pH=0 - 1; Reagent/catalyst; Solvent; Autoclave; | 75.3% |
| Stage #1: 2,5-dichlorophenol With potassium hydroxide In 5,5-dimethyl-1,3-cyclohexadiene; water Stage #2: carbon dioxide at 100℃; under 25858.1 Torr; for 3h; | 42% |
| With potassium carbonate at 160℃; under 45004.5 Torr; for 7h; Time; Reagent/catalyst; Kolbe-Schmidt Synthesis; | 27.7% |
| With potassium carbonate In 5,5-dimethyl-1,3-cyclohexadiene at 35 - 120℃; under 26252.6 - 37503.8 Torr; for 1.5h; |
- 124-38-9
carbon dioxide
- 68938-81-8
potassium salt of 2,5-dichlorophenol
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; potassium carbonate at 160℃; under 45004.5 Torr; for 4h; Time; Reagent/catalyst; Temperature; Pressure; Kolbe-Schmidt Synthesis; | 52.9% |
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With carbon dioxide at 130 - 140℃; under 29420.3 Torr; |
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With carbon dioxide at 130 - 140℃; under 29420.3 Torr; |
| Conditions | Yield |
|---|---|
| With sulfuric acid In water |
- 583-78-8
2,5-dichlorophenol
- 68938-81-8
potassium salt of 2,5-dichlorophenol
- 3401-80-7
3,6-dichloro-2-hydroxybenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide; carbon dioxide; potassium carbonate In 5,5-dimethyl-1,3-cyclohexadiene; water |
| Conditions | Yield |
|---|---|
| With oxygen |
3,6-Dichlorosalicylic acid Consensus Reports
3,6-Dichlorosalicylic acid Specification
The 3,6-Dichloro-2-hydroxybenzoic acid, with the CAS registry number 3401-80-7 and EINECS registry number 222-275-8, is also called Dicamba metabolite. And the molecular formula of this chemical is C7H4Cl2O3. It belongs to the following product categoies: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids.
The physical properties of 3,6-Dichloro-2-hydroxybenzoic acid are as following: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): 0.27; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.26; (8)ACD/KOC (pH 7.4): 1.23; (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: 139.3 °C; (20)Enthalpy of Vaporization: 57.78 kJ/mol; (21)Boiling Point: 306.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000331 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(Cl)c(C(=O)O)c1O
(2)InChI: InChI=1/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)
(3)InChIKey: FKIKPQHMWFZFEB-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 1800mg/kg (1800mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(9), Pg. 55, 1981. | |
| mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. PB85-143766, | |
| mouse | LD50 | oral | 660mg/kg (660mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 43(10), Pg. 95, 1978. |
| rat | LD50 | oral | 1560mg/kg (1560mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 43(10), Pg. 95, 1978. |
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