|
|
| | 3,4-Dichlorobenzoic acid Basic information |
| Product Name: | 3,4-Dichlorobenzoic acid | | Synonyms: | Benzoic acid,3,4-dichloro-;Benzoic acid,3,4-dichloro-(8CI, 9CI);3,4-Dichlorobenzoic acid, 98+% 25GR;Dichlorobenzoic Aci;3,4-Dichlorobenzoic Acid, 97+%;RARECHEM AL BO 0329;3,4-dichloro-benzoicaci;3,4-DCBA | | CAS: | 51-44-5 | | MF: | C7H4Cl2O2 | | MW: | 191.01 | | EINECS: | 200-099-2 | | Product Categories: | Carboxylic Acids;Alpha sort;D;DAlphabetic;DIA - DIC;Pesticides&Metabolites;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid;Organic acids;API intermediates;Acids & Esters;Chlorine Compounds;C7;Carbonyl Compounds | | Mol File: | 51-44-5.mol |  |
| | 3,4-Dichlorobenzoic acid Chemical Properties |
| 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 | | Henry's Law Constant | 2.1×101 mol/(m3Pa) at 25℃, Abraham and Jr. (2019) | | InChI | InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11) | | InChIKey | VPHHJAOJUJHJKD-UHFFFAOYSA-N | | SMILES | C(O)(=O)C1=CC=C(Cl)C(Cl)=C1 | | 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) |
| Hazard Codes | Xi | | Risk Statements | 36/37/38-37/38-36 | | Safety Statements | 26-36-37/39 | | WGK Germany | 3 | | RTECS | DG7175000 | | Hazard Note | Irritant | | TSCA | TSCA listed | | HS Code | 29163900 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 3,4-Dichlorobenzoic acid Usage And Synthesis |
| Chemical Properties | White to light yellow crystal powder | | Uses | 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.] |
| | 3,4-Dichlorobenzoic acid Preparation Products And Raw materials |
|