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| CAS No.: | 348-51-6 |
|---|---|
| Name: | 2-Chlorofluorobenzene |
| Molecular Structure: | |
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| Formula: | C6H4ClF |
| Molecular Weight: | 130.549 |
| Synonyms: | Benzene,1-chloro-2-fluoro-;1-Fluoro-2-chlorobenzene;2-Fluoro-1-chlorobenzene;2-Fluorophenyl chloride;NSC 10270;o-Chlorofluorobenzene;o-Fluorochlorobenzene;o-Monofluoromonochlorobenzene; |
| EINECS: | 206-476-8 |
| Density: | 1.236 g/cm3 |
| Melting Point: | -43--42 °C(lit.) |
| Boiling Point: | 136.2 °C at 760 mmHg |
| Flash Point: | 30.6 °C |
| Solubility: | 501.9mg/L(25 oC) |
| Appearance: | Clear colourless to light yellow liquid |
| Hazard Symbols: |
 F, T,  Xi
|
| Risk Codes: | 10-36/37/38-39/23/24/25 |
| Safety: | 16-26-36/37-37/39-45 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.47910 |
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Specification
1-Chloro-2-fluorobenzene is an organic compound with the formula C6H4ClF, and its systematic name is the same with the product name. With the CAS registry number 348-51-6, it is also named as 2-Fluoro-1-chlorobenzene. It belongs to the product categories of Other fluorin-contained compounds; Aromatic Hydrocarbons (substituted) & Derivatives; Fluorobenzene; Chlorine Compounds; Fluorine Compounds; 500 Series Drinking Water Methods; Alpha Sort; C; C Alphabetic; CH Chemical Class; Fluoro EPA; Halogenated; Method 502;V olatiles/ Semivolatiles; Aryl; C6; Halogenated Hydrocarbons. Its EINECS number is 206-476-8. In addition, the molecular weight is 130.55. This chemical is used as medicine, pesticide, liquid crystal intermediates.
Physical properties of 1-Chloro-2-fluorobenzene are: (1)ACD/LogP: 2.974; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 107.29; (6)ACD/BCF (pH 7.4): 107.29; (7)ACD/KOC (pH 5.5): 988.72; (8)ACD/KOC (pH 7.4): 988.72; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 31.142 cm3; (14)Molar Volume: 105.594 cm3; (15)Polarizability: 12.346×10-24cm3; (16)Surface Tension: 31.56 dyne/cm; (17)Density: 1.236 g/cm3; (18)Flash Point: 31.111 °C; (19)Enthalpy of Vaporization: 35.819 kJ/mol; (20)Boiling Point: 136.232 °C at 760 mmHg; (21)Vapour Pressure: 9.22 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-chloro-benzenediazonium; tetrafluoroborate at the temperature 12 °C. This reaction will need reagents HF, pyridine with the reaction time of 1.5 hours. The yield is about 88.3%.
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Uses of 1-Chloro-2-fluorobenzene: it can be used to produce 2,2'-difluoro-biphenyl at the temperature of 63 °C. It will need reagent NaH-t-AmONa-Ni(OAc)2-bpy-KI (NiCRA-bpy-KI) and solvents benzene, tetrahydrofuran with the reaction time of 3.75 hours. The yield is about 60%.
When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. It is highly flammable, so you should keep it away from sources of ignition - No smoking. This substance is toxic as it has a danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccccc1Cl
(2)Std. InChI: InChI=1S/C6H4ClF/c7-5-3-1-2-4-6(5)8/h1-4H
(3)Std. InChIKey: ZCJAYDKWZAWMPR-UHFFFAOYSA-N