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| CAS No.: | 403-43-0 |
|---|---|
| Name: | 4-Fluorobenzoyl chloride |
| Article Data: | 154 |
| Molecular Structure: | |
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| Formula: | C7H4ClFO |
| Molecular Weight: | 158.56 |
| Synonyms: | 4-Fluorobenzoylchloride;Benzoyl chloride, p-fluoro-;p-Fluorobenzoic acid chloride;p-Fluorobenzoyl chloride; |
| EINECS: | 206-961-4 |
| Density: | 1.32 g/cm3 |
| Melting Point: | 10-12 °C(lit.) |
| Boiling Point: | 180.6 °C at 760 mmHg |
| Flash Point: | 82.2 °C |
| Solubility: | Reacts with water. |
| Appearance: | clear colourless to light yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-36/37 |
| Safety: | 26-36/37/39-45-27 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.20470 |
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Specification
The Benzoyl chloride, 4-fluoro-, with the CAS registry number 403-43-0, is also known as p-fluorobenzenecarbonyl chloride. It belongs to the product categories of Benzene derivatives; Fluorobenzene; Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS number is 206-961-4. This chemical's molecular formula is C7H4ClFO and molecular weight is 158.56. What's more, its systematic name is 4-fluorobenzoyl chloride. It is used as an intermediate of bactericide flumorph.
Physical properties of Benzoyl chloride, 4-fluoro- are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.39; (6)ACD/BCF (pH 7.4): 41.39; (7)ACD/KOC (pH 5.5): 500.06; (8)ACD/KOC (pH 7.4): 500.06; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 36.49 cm3; (15)Molar Volume: 120 cm3; (16)Polarizability: 14.46×10-24cm3; (17)Surface Tension: 38 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 82.2 °C; (20)Enthalpy of Vaporization: 41.69 kJ/mol; (21)Boiling Point: 180.6 °C at 760 mmHg; (22)Vapour Pressure: 0.888 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-fluoro-benzoic acid at the temperature of 75 °C. This reaction will need reagent SOCl2 with the reaction time of 2 hours. The yield is about 92.6%.
Uses of Benzoyl chloride, 4-fluoro-: it can be used to produce 2-(4-fluoro-phenyl)-benzothiazole at the temperature of 100 °C. It will need reagent 1-methyl-2-pyrrolidinone with the reaction time of 1 hour. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. It is irritating to eyes and respiratory system. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You must take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C7H4ClFO/c8-7(10)5-1-3-6(9)4-2-5/h1-4H
(2)InChIKey: CZKLEJHVLCMVQR-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC(=CC=C1C(=O)Cl)F