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| CAS No.: | 51-36-5 |
|---|---|
| Name: | 3,5-Dichlorobenzoic acid |
| Article Data: | 33 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4Cl2O2 |
| Molecular Weight: | 191.014 |
| Synonyms: | Benzoic acid, 3,5-dichloro-; |
| EINECS: | 200-092-4 |
| Density: | 1.517 g/cm3 |
| Melting Point: | 184-187 °C(lit.) |
| Boiling Point: | 309.1 °C at 760 mmHg |
| Flash Point: | 140.7 °C |
| Solubility: | 147.1mg/L(temperature not stated) |
| Appearance: | white to beige powder |
| Hazard Symbols: |
 Xi,  Xn,  F
|
| Risk Codes: | 36/37/38-40 |
| Safety: | 26-37/39-36-24/25-16 |
| Transport Information: | UN 2398 3/PG 2 |
| PSA: | 37.30000 |
| LogP: | 2.69160 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1,3,5-trichlorobenzene With magnesium; ethylene dibromide; lithium chloride In tetrahydrofuran at 25℃; for 0.5h; Stage #2: carbon dioxide In tetrahydrofuran at 25℃; for 1h; Further stages; | 99% |
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide for 6h; Reflux; | 93% |
| With sulfuric acid |
- 650598-41-7
3,5-dichloro-4-(triethylsilyl)benzoic acid
- 51-36-5
3,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol; water for 2h; Heating; | 91% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3,5-dichlorobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; hexane at -78 - 20℃; | 80.1% |
| Conditions | Yield |
|---|---|
| With chlorine In hydrogenchloride; ethanol; water | 75% |
| Conditions | Yield |
|---|---|
| With tetrahydrofuran; tert.-butylnitrite; dimethyl sulfoxide at 30℃; for 1h; Green chemistry; | 64% |
| In ethanol | |
| With sodium nitrite In water; isopropyl alcohol | |
| With hydrogenchloride; sodium nitrite In ethanol; water | |
| With sodium nitrite In water; isopropyl alcohol |
| Conditions | Yield |
|---|---|
| With copper(II) tetrafluroborate hexahydrate; sodium chloride In water; acetone at -25 - 10℃; for 1h; Sandmeyer Reaction; chemoselective reaction; | A 21% B 40% |
- 10203-08-4
3,5-dichlorobenzaldehyde
A
- 60211-57-6
3,5-dichlorobenzyl alcohol
B
- 51-36-5
3,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide | |
| With potassium hydroxide |
| Conditions | Yield |
|---|---|
| With copper chloride Diazotization; |
- 25186-47-4
3,5-dichlorotoluene
- 51-36-5
3,5-dichlorobenzoic acid
| Conditions | Yield |
|---|---|
| With nitric acid at 170℃; | |
| With chlorine at 185 - 190℃; Irradiation.anschliessendes Behandeln mit H2SO4 <8prozent SO3 enthaltend>; |
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Specification
The IUPAC name of 3,5-Dichlorobenzoic acid is 3,5-dichlorobenzoic acid. With the CAS registry number 51-36-5, it is also named as Benzoic acid, 3,5-dichloro-. The product's categories are Fine Chemical & Intermediates; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic Acids; Alpha Sort; D; D Alphabetic; DIA - DIC; Pesticides & Metabolites; C7; Carbonyl Compounds; Carboxylic Acids; 500 Series Drinking Water Methods; DIA - DICEPA; Method 552; Volatiles / Semivolatiles. Besides, it is white to beige powder, which should be stored at 2-8 °C. In addition, its molecular formula is C7H4Cl2O2 and molecular weight is 191.01.
The other characteristics of this product can be summarized as: (1)EINECS: 200-092-4; (2)ACD/LogP: 3.92; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 1.91; (5)ACD/LogD (pH 7.4): 0.84; (6)ACD/BCF (pH 5.5): 5.49; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 31.62; (9)ACD/KOC (pH 7.4): 2.66; (10)#H bond acceptors: 2; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 42.97 cm3; (15)Molar Volume: 125.8 cm3; (16)Surface Tension: 53.9 dyne/cm; (17)Density: 1.517 g/cm3; (18)Flash Point: 140.7 °C; (19)Melting Point: 184-190 °C; (20)Enthalpy of Vaporization: 58.06 kJ/mol; (21)Boiling Point: 309.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000282 mmHg at 25 °C.
Uses of 3,5-Dichlorobenzoic acid: this chemical can be used as as pesticide intermediate and pharmaceutical intermediate. Additionally, it can react with Allyl isopropenyl dicarbonate to get 3,5-Dichloro-benzoic acid allyl ester.
This reaction needs DMAP and Acetonitrile at ambient temperature for 2 hours. The yield is 84 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. And limited evidence of a carcinogenic effect. Please keep away from sources of ignition. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection to avoid contact with skin and eyes.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)C(=O)O
(2)InChI: InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
(3)InChIKey: CXKCZFDUOYMOOP-UHFFFAOYSA-N
The toxicity data is as follows:
| 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 | 250mg/kg (250mg/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. |