Basic information
- Name:
Benzoicacid, 2,4-dichloro-5-fluoro-
- Superlist Name:
- 2,4-Dichloro-5-fluorobenzoic acid
- CAS No.:
86522-89-6
- Molecular Structure:
- Formula:
- C7H3Cl2FO2
- Molecular Weight:
- 209.00
- Synonyms:
- 2,4-Dichloro-5-fluorobenzoicacid;
- Density:
- 1.606 g/cm3
- Melting Point:
- 144-146 °C(lit.)
- Boiling Point:
- 311.7 °C at 760 mmHg
- Flash Point:
- 142.3 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-37/39 Details
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Standards and Recommendations
Specification
The IUPAC name of this chemical is 2,4-Dichloro-5-fluorobenzoic acid. With the CAS registry number 86522-89-6, it is also named as benzoicacid, 2,4-dichloro-5-fluoro-. In addition, the molecular formula is C7H3Cl2FO2. Besides, it is a kind of white to light yellow crystal powder and belongs to the classes of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic acid; Carbonyl Compounds. And it should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.13; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.59; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.574; (11)Molar Refractivity: 42.96 cm3; (12)Molar Volume: 130 cm3; (13)Polarizability: 17.03 ×10-24cm3; (14)Surface Tension: 51.3 dyne/cm; (15)Density: 1.606 g/cm3; (16)Flash Point: 142.3 °C; (17)Enthalpy of Vaporization: 58.35 kJ/mol; (18)Boiling Point: 311.7 °C at 760 mmHg; (19)Vapour Pressure: 0.000237 mmHg at 25°C.
Preparation of 2,4-Dichloro-5-fluorobenzoic acid: it can be prepared by 3-chloro-4-fluorineaniline through diazotization, chlorination, acetylation and oxidation reaction. In addition, it can be obtianed by 2,4-dichloro-5-fluoroacetophenone. This reaction will need reagents potassium tert-butoxide, sodium percarbonate and SPC, catalyst 1,3-dinitrobenzene and solvent 2-methyl-propan-2-ol. The reaction time is 5 hours at reaction temperature of 80 °C. The yield is about 35%.
Uses of 2,4-Dichloro-5-fluorobenzoic acid: it can react with propynoic acid methyl ester to get methyl 3-(2,4-dichloro-5-fluorobenzoyloxy)acrylate. This reaction will need reagent 4-methylmorpholine and solvent acetonitrile. The reaction time is 12 hours at reaction temperature of 40 °C. The yield is about 95%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are using it, wear 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)SMILES: Fc1cc(C(=O)O)c(Cl)cc1Cl
(2)InChI: InChI=1/C7H3Cl2FO2/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2H,(H,11,12)
(3)InChIKey: KZCWJHUTTSVCRO-UHFFFAOYAK
