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CAS No.: | 50-45-3 |
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Name: | 2,3-Dichlorobenzoic acid |
Article Data: | 30 |
Molecular Structure: | |
Formula: | C7H4Cl2O2 |
Molecular Weight: | 191.014 |
Synonyms: | Benzoic acid, 2,3-dichloro-;2,3-dichlorobenzoate;2,3-Dichloro benzoic acid;2,3-Dichlorobenzoicacid; |
EINECS: | 200-039-5 |
Density: | 1.517 g/cm3 |
Melting Point: | 168-170 °C(lit.) |
Boiling Point: | 306.9 °C at 760 mmHg |
Flash Point: | 139.4 °C |
Solubility: | slightly soluble in Water |
Appearance: | white or kind of white powder or needle form crystallization |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39-36-24/25 |
PSA: | 37.30000 |
LogP: | 2.69160 |
Conditions | Yield |
---|---|
Stage #1: 1,2-dichloro-benzene With n-butyllithium In tetrahydrofuran at -75℃; for 2h; Stage #2: carbon dioxide In tetrahydrofuran | 88% |
1-(bromomethyl)-2,3-dichlorobenzene
2,3-dichlorbenzoic acid
Conditions | Yield |
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With sodium periodate; sulfuric acid In water at 95℃; for 12h; | 84% |
2,3-dichlorotoluene
2,3-dichlorbenzoic acid
Conditions | Yield |
---|---|
With sodium periodate; sulfuric acid; lithium bromide In water at 95℃; for 18h; | 75% |
Stage #1: 2,3-dichlorotoluene With tert.-butylhydroperoxide; sodium hydroxide; tungsten(VI) oxide In water at 80℃; for 10h; Stage #2: With hydrogenchloride In water | 75% |
With nitric acid at 140℃; im Druckrohr; | |
With alkaline permanganate |
2,3-dichlorobenzylaldehyde
A
2,3-dichlorobenzyl alcohol
B
2,3-dichlorbenzoic acid
Conditions | Yield |
---|---|
With potassium hydroxide |
Conditions | Yield |
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With silver(l) oxide | |
With potassium permanganate In water; acetonitrile | |
Stage #1: 2,3-dichlorobenzylaldehyde With ammonia at -33℃; for 1h; Inert atmosphere; Stage #2: With potassium permanganate for 1h; Inert atmosphere; Reflux; |
Conditions | Yield |
---|---|
With hydrogenchloride; potassium chlorate; water | |
With calcium chloride |
carbon dioxide
1,2,3-trichlorobenzene
A
2,3-dichlorbenzoic acid
B
3-chlorobenzoate
C
ortho-chlorobenzoic acid
D
2,6-dichlorobenzoic acid
Conditions | Yield |
---|---|
With tetrabutylammomium bromide In N,N-dimethyl-formamide at 5℃; electrolysis (I=0.4 A); Yield given. Further byproducts given. Yields of byproduct given; |
Conditions | Yield |
---|---|
(i) NaNO2, aq. HCl, (ii) aq. CuSO4, NH2OH*HCl, (iii) FeCl3, aq. HCl; Multistep reaction; |
Conditions | Yield |
---|---|
With sodium peroxide In water at 20℃; for 1h; Oxidation; |
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The CAS register number of 2,3-Dichlorobenzoic acid is 50-45-3. It also can be called as Benzoic acid, 2,3-dichloro- and the IUPAC name about this chemical is 2,3-dichlorobenzoic acid. The molecular formula about this chemical is C7H4Cl2O2 and the molecular weight is 191.01. It belongs to the following product categories, such as Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Organic acids; Alpha sort; D; DAlphabetic; DIA - DIC; Pesticides & Metabolites; C7; Carbonyl Compounds; Carboxylic Acids and so on. This chemical can be used as intermediate of medicine and the intermediates of pesticide. If you want to store this chemical, plese keep it in a tightly closed container and store it in a cool, dry, well-ventilated area away from incompatible substances.
Physical properties about 2,3-Dichlorobenzoic acid are: (1)ACD/LogP: 2.92; (2)ACD/LogD (pH 5.5): 0.17; (3)ACD/LogD (pH 7.4): -0.22; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.63; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 42.97 cm3; (14)Molar Volume: 125.8 cm3; (15)Polarizability: 17.03x10-24cm3; (16)Surface Tension: 53.9 dyne/cm; (17)Enthalpy of Vaporization: 57.8 kJ/mol; (18)Boiling Point: 306.9 °C at 760 mmHg; (19)Vapour Pressure: 0.000326 mmHg at 25°C.
Uses of 2,3-Dichlorobenzoic acid: it can be used to produce 2,3-Dichlorobenzoic acid methyl ester with trimethylsulfonium; hydroξde at temperature of 20 °C. This reaction is a kind of Esterification. It will need solvent ethyl acηte with reaction time of 2 hour(s). The yield is about 72%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also need avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(C(=O)O)cccc1Cl
(2)InChI: InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
(3)InChIKey: QAOJBHRZQQDFHA-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
(5)Std. InChIKey: QAOJBHRZQQDFHA-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | subcutaneous | 900mg/kg (900mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Biochemical Pharmacology. Vol. 13, Pg. 1538, 1964. |