3,4-Dichlorobenzoic acid
- CAS NO.：51-44-5
- Empirical Formula: C7H4Cl2O2
- Molecular Weight: 191.01
- MDL number: MFCD00002492
- EINECS: 200-099-2
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-10-29 18:21:28
What is 3,4-Dichlorobenzoic acid?
Chemical properties
White to light yellow crystal powder
The Uses of 3,4-Dichlorobenzoic acid
3,4-Dichlorobenzoic acid was employed as internal standard during the multiresidue analysis of pharmaceuticals and personal care products by ultra performance liquid chromatography-positive/negative electrospray tandem mass spectrometry. It was used to study the metabolic fate of 4-chloro-3,5-dinitrobenzoic acid.
Definition
ChEBI: A chlorobenzoic acid carrying chloro substituents at positions 3 and 4.
Synthesis Reference(s)
Journal of the American Chemical Society, 98, p. 843, 1976 DOI: 10.1021/ja00419a038
Safety Profile
Poison by subcutaneous route. When heated to decomposition it emits toxic fumes of Cl-.
Purification Methods
Crystallise the acid from aqueous EtOH (charcoal) or acetic acid. [Beilstein 9 IV 1006.] Aromatic acid impurities (to <0.05%) can be removed via the (±)--methylbenzylamine salt as described for 2,4-dichlorobenzoic acid [Ley & Yates Organic Process Research & Development 12 120 2008.]
Properties of 3,4-Dichlorobenzoic acid
| Melting point: | 204-206 °C (lit.) |
| Boiling point: | 273.68°C (rough estimate) |
| Density | 1.4410 (rough estimate) |
| refractive index | 1.4590 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| form | powder to crystal |
| pka | 3.60±0.10(Predicted) |
| color | White to Almost white |
| Water Solubility | insoluble |
| BRN | 2044777 |
| CAS DataBase Reference | 51-44-5(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzoic acid, 3,4-dichloro-(51-44-5) |
| EPA Substance Registry System | 3,4-Dichlorobenzoic acid (51-44-5) |
Safety information for 3,4-Dichlorobenzoic acid
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 3,4-Dichlorobenzoic acid
| InChIKey | VPHHJAOJUJHJKD-UHFFFAOYSA-N |
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