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| CAS No.: | 110877-64-0 |
|---|---|
| Name: | 2-Chloro-4,5-difluorobenzoic acid |
| Article Data: | 12 |
| Molecular Structure: | |
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|
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| Formula: | C7H3ClF2O2 |
| Molecular Weight: | 192.549 |
| Synonyms: | 2-Chloro-4,5-difluorobenzoicacid;AC1LEJRA;AC1Q5TQN; |
| EINECS: | 405-380-5 |
| Density: | 1.573 g/cm3 |
| Melting Point: | 103-106 °C |
| Boiling Point: | 273.8 °C at 760 mmHg |
| Flash Point: | 119.4 °C |
| Solubility: | 5.0 g/L (20 °C) in water |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi, Xn
|
| Risk Codes: | 36/37/38-41-43-21/22-20/21/22 |
| Safety: | 26-39-36/37/39-36 |
| PSA: | 37.30000 |
| LogP: | 2.31640 |
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2'-chloro-4',5'-difluoroacetophenone
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium hypochlorite Oxidation; | 90% |
| With hydrogenchloride; sodium hypochlorite In dichloromethane | 85.1% |
| With hydrogenchloride; sodium hypochlorite In dichloromethane | 85.1% |
| With sodium hypochlorite for 6h; Heating; | 80% |
| With hydrogenchloride; sodium hydroxide; sodium hypobromide; bromine; sodium hydrogensulfite In 1,4-dioxane; dichloromethane; water |
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| With KF; benzenesulfonyl chloride In sulfolane; thionyl chloride | 75% |
- 133117-00-7
2-chloro-4,5-difluoro-α-chloroacetophenone
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium hypochlorite Oxidation; |
- 696-02-6
4-chloro-1,2-difluorobenzene
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 80 percent / AlCl3 2: 90 percent / 5 percent NaOCl View Scheme | |
| Multi-step reaction with 2 steps 1: 95 percent / AlCl3 2: 5 percent NaOCl View Scheme | |
| Multi-step reaction with 2 steps 1: 75 percent / AlCl3 / 9 h / 60 °C 2: 80 percent / NaOCl / 6 h / Heating View Scheme |
- 345-18-6
2-fluoro-5-chloronitrobenzene
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: H2 / 5 percent Pt/C / 1,2-dimethoxy-ethane / 24 h / 2585.74 Torr 2: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 3: 49 percent / 0.5 h / 170 °C 4: 80 percent / AlCl3 5: 90 percent / 5 percent NaOCl View Scheme | |
| Multi-step reaction with 5 steps 1: H2 / 5 percent Pt/C / 1,2-dimethoxy-ethane / 24 h / 2585.74 Torr 2: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 3: 49 percent / 0.5 h / 170 °C 4: 95 percent / AlCl3 5: 5 percent NaOCl View Scheme |
- 2106-05-0
5-chloro-2-fluoroaniline
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 2: 49 percent / 0.5 h / 170 °C 3: 80 percent / AlCl3 4: 90 percent / 5 percent NaOCl View Scheme | |
| Multi-step reaction with 4 steps 1: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 2: 49 percent / 0.5 h / 170 °C 3: 95 percent / AlCl3 4: 5 percent NaOCl View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1: 52 percent / KF; 18-crown-6 / tetrahydrothiophene 1,1-dioxide / 32 h / 180 °C 2: H2 / 5 percent Pt/C / 1,2-dimethoxy-ethane / 24 h / 2585.74 Torr 3: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 4: 49 percent / 0.5 h / 170 °C 5: 80 percent / AlCl3 6: 90 percent / 5 percent NaOCl View Scheme | |
| Multi-step reaction with 6 steps 1: 52 percent / KF; 18-crown-6 / tetrahydrothiophene 1,1-dioxide / 32 h / 180 °C 2: H2 / 5 percent Pt/C / 1,2-dimethoxy-ethane / 24 h / 2585.74 Torr 3: BF3*Et2O; t-BuONO / 1,2-dimethoxy-ethane / 1 h / -5 °C 4: 49 percent / 0.5 h / 170 °C 5: 95 percent / AlCl3 6: 5 percent NaOCl View Scheme |
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 49 percent / 0.5 h / 170 °C 2: 80 percent / AlCl3 3: 90 percent / 5 percent NaOCl View Scheme | |
| Multi-step reaction with 3 steps 1: 49 percent / 0.5 h / 170 °C 2: 95 percent / AlCl3 3: 5 percent NaOCl View Scheme |
- 367-11-3
ortho-difluorobenzene
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 90 percent / FeCl3, Cl2 / 3 h / 50 °C 2: 75 percent / AlCl3 / 9 h / 60 °C 3: 80 percent / NaOCl / 6 h / Heating View Scheme |
- 136364-59-5
2-chloro-4,5-difluorobenzotrichloride
- 110877-64-0
2-chloro-4,5-difluorobenzoic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid | |
| With sulfuric acid |
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Specification
The 2-Chloro-4,5-difluorobenzoic acid with CAS registry number of 110877-64-0 is also known as Benzoicacid, 2-chloro-4,5-difluoro-. The IUPAC name and product name are the same. It belongs to product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatic Compound; Benzoic Acid; C7; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 405-380-5. In addition, the formula is C7H3ClF2O2 and the molecular weight is 192.55. This chemical is a white to light yellow crystal powder and should be sealed in cool, dry place away from oxidants.
Physical properties about 2-Chloro-4,5-difluorobenzoic acid are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.534; (11)Molar Refractivity: 38.06 cm3; (12)Molar Volume: 122.3 cm3; (13)Surface Tension: 46.5 dyne/cm; (14)Density: 1.573 g/cm3; (15)Flash Point: 119.4 °C; (16)Enthalpy of Vaporization: 54.1 kJ/mol; (17)Boiling Point: 273.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00273 mmHg at 25 °C.
Preparation of 2-Chloro-4,5-difluorobenzoic acid: it is prepared by reaction of 2-chloro-4,5-difluoroacetophenone. The reaction needs reagent NaOCl and other condition of heating for 6 hours. The yield is about 80%.
Uses of 2-Chloro-4,5-difluorobenzoic acid: it is used to produce 2-chloro-N-(4,6-dimethyl-pyridin-2-yl)-4,5-difluoro-benzamide by reaction with 4,6-dimethyl-pyridin-2-ylamine. The reaction occurs with reagents triethylamine, phenyl dichlorophosphate and solvent 1,2-dichloro-ethane at the temperature of 20 °C for 24 hours. The yield is about 72%.
When you are using this chemical, please be cautious about it. As a chemical, it is harmful by inhalation, in contact with skin and if swallowed. Besides, it has risk of serious damage to eyes and may cause sensitisation by skin contact. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=C(C(=CC(=C1F)F)Cl)C(=O)O
2. InChI: InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
3. InChIKey: CGFMLBSNHNWJAW-UHFFFAOYSA-N