Basic information
- Name:
2,5-Dichlorobenzoic acid
- CAS No.:
50-79-3
- Molecular Structure:
- Formula:
- C7H4Cl2O2
- Molecular Weight:
- 191.01
- 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 Description:
- 26-36-24/25 Details
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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.
