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| CAS No.: | 50-79-3 |
|---|---|
| Name: | 2,5-Dichlorobenzoic acid |
| Article Data: | 40 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4Cl2O2 |
| Molecular Weight: | 191.014 |
| Synonyms: | 2,5-Dichlorobenzoate;2, 5-Dichlorobenzoic acid;Benzoic acid, 2,5-dichloro-; |
| EINECS: | 200-065-7 |
| Density: | 1.518 g/cm3 |
| Melting Point: | 151-154 °C(lit.) |
| Boiling Point: | 301 °C at 760 mmHg |
| Flash Point: | 135.8 °C |
| Solubility: | <0.1 g/100 mL at 19 °C in water |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| PSA: | 37.30000 |
| LogP: | 2.69160 |
- 5156-58-1N-(1-Benzyl-4-pipperidinyl)-N-phenylpropanamide HCl
- 81281-59-67-Benzylideneaminotheophylline
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| Conditions | Yield |
|---|---|
| With cobalt(II) naphthenate; Diisobutyl adipate at 78℃; for 2h; Temperature; | 97% |
| Conditions | Yield |
|---|---|
| With water; bromine; sodium hydroxide at 0 - 20℃; for 2h; | 78.9% |
| Conditions | Yield |
|---|---|
| With calcium hypochlorite; montmorillonite K-10 In chloroform at 20℃; for 3.3h; | A 68% B 2.3% |
| Conditions | Yield |
|---|---|
| With water; palladium diacetate; triethylamine; triphenylphosphine In 1,4-dioxane at 110℃; under 11251.1 Torr; for 2h; Flow reactor; | 48% |
- 95-94-3
1,2,4,5-tetrachlorobenzene
- 124-38-9
carbon dioxide
A
- 50-82-8
2,4,5-trichlorobenzoic acid
B
- 108-90-7
chlorobenzene
C
- 71-43-2
benzene
D
- 50-79-3
2,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide In N,N-dimethyl-formamide at -5 - 0℃; Dehalogenation; Carboxylation; Electrochemical reaction; Further byproducts given; | A 14% B 4% C 2% D 6% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium chlorate | |
| With chloroperoxidase; dihydrogen peroxide In water pH=3.5; Chlorination; | 0.2% |
| Conditions | Yield |
|---|---|
| ueber das Nitril durch Behandeln mit alkoh. Kalilauge; | |
| Multi-step reaction with 2 steps 1: concentrated sulfuric acid / Diazotization.Behandlung der Loesung des Diazoniumsulfats mit Kaliumkupfercyanuer 2: fuming hydrochloric acid / 180 °C View Scheme |
- 6361-23-5
2,5-dichloro-benzaldehyde
A
- 34145-05-6
2,5-dichlorobenzyl alcohol
B
- 50-79-3
2,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide | |
| With sodium amalgam |
- 19398-61-9
2,5-dichlorotoluene
- 50-79-3
2,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium permanganate | |
| With nitric acid at 140℃; im Druckrohr; |
- 21663-61-6
2,5-dichlorobenzonitrile
- 50-79-3
2,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 180℃; | |
| With potassium hydroxide In ethylene glycol at 170℃; for 7h; |
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Chemistry
IUPAC Name: 2,5-Dichlorobenzoic acid
Synonyms of 2,5-Dichlorobenzoic acid (CAS NO.50-79-3): Benzoic acid, 2,5-dichloro-
CAS NO: 50-79-3
Molecular Formula: C7H4Cl2O2
Molecular Weight: 191.01
Molecular Structure: 
EINECS: 200-065-7
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 37.3 Å2
Index of Refraction: 1.599
Molar Refractivity: 42.973 cm3
Molar Volume: 125.864 cm3
Surface Tension: 53.966 dyne/cm
Density: 1.518 g/cm3
Flash Point: 135.84 °C
Enthalpy of Vaporization: 57.14 kJ/mol
Boiling Point: 300.999 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
Melting point: 152-157°C
Water solubility: <0.1 g/100 mL at 19°C
Stability: Stable.
Appearance: white crystalline powder
SMILES: O=C(O)c1cc(Cl)ccc1Cl
InChI: InChI=1/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: QVTQYSFCFOGITD-UHFFFAOYAT
Std. InChI: InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
Std. InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N
Product Categories of 2,5-Dichlorobenzoic acid (CAS NO.50-79-3): Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Phenylacetic acid;Organic acids;Acids & Esters;Chlorine Compounds;DAlphabetic;Alpha sort;D;DIA - DIC;Pesticides&Metabolites;C7;Carbonyl Compounds;Carboxylic Acids
Uses
2,5-Dichlorobenzoic acid (CAS NO.50-79-3) is used as an organic synthesis intermediate for synthetizing herbicide chloramben and dinoben.
Production
1. First, dichlorobenzene reacts with phosgene, 2,5-DICHLOROBENZOIC ACID (50-79-3) is formed from the obtained 2,5-dichloro-benzoyl chloride by hydration.
2. Paradichlorobenzol reacts with paraformaldehyde, than oxidation by potassium permanganate to form 2,5-DICHLOROBENZOIC ACID (50-79-3).
3. Use 1,2,4-trichlorobenzene as raw material to form 2,5-dichlorobenzonitrile, then 2,5-DICHLOROBENZOIC ACID (50-79-3) is synthesized from 2,5-dichlorobenzonitrile by alkaline hydrolysis.
4. 2,5-DICHLOROBENZOIC ACID (50-79-3) is synthesized from benzoyl chloride by chlorination and hydration.
5. Use paradichlorobenzene carbon tetrachloride as raw material.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 237mg/kg (237mg/kg) | BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Journal of Medicinal Chemistry. Vol. 11, Pg. 1020, 1968. |
| mouse | LD50 | subcutaneous | 1200mg/kg (1200mg/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. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information about 2,5-Dichlorobenzoic acid (CAS NO.50-79-3):
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S24/25: Avoid contact with skin and eyes.
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: DG6825000
HS Code: 29163900
Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store in a cool, dry place. Store in a tightly closed container.