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| CAS No.: | 367-12-4 |
|---|---|
| Name: | 2-Fluorophenol |
| Molecular Structure: | |
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|
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| Formula: | C6H5FO |
| Molecular Weight: | 112.104 |
| Synonyms: | Phenol, o-fluoro-;Phenol, 2-fluoro-;o-Fluorophenol;1-Fluoro-2-hydroxybenzene;2-Fluoro phenol;o-Fluoro phenol; |
| EINECS: | 206-681-2 |
| Density: | 1.217 g/cm3 |
| Melting Point: | 16.1 °C(lit.) |
| Boiling Point: | 151.5 °C at 760 mmHg |
| Flash Point: | 46.7 °C |
| Solubility: | 80.72g/L(25 oC) |
| Appearance: | clear colourless to yellow liquid |
| Hazard Symbols: |
 Xn, F, C, Xi;  T
|
| Risk Codes: | 20/21/22-36/37/38-10-63-43-45 |
| Safety: | 28-36/37/39-26-16-23-53-24/25 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.53130 |
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Specification
The IUPAC name of this chemical is 2-Fluorophenol. With the CAS registry number 367-12-4 and EINECS registry number 206-681-2, it is also named as Phenol, 2-fluoro-. In addition, the molecular formula is C6H5FO and the molecular weight is 112.10. It is a kind of clear colourless to yellow liquid and belongs to the classes of Fluoro-Aromatics; Aromatic Phenols; Fluorobenzene; Phenol Thiophenol Mercaptan; Fluorine Compounds; Phenols; Organic Building Blocks; Oxygen Compounds; Alpha Sort; E-LAlphabetic; F; FA - FLChemical Class; Fluoro; Halogenated; Volatiles/ Semivolatiles; 600 Series Wastewater Methods; Chemical Class; FluoroEPA. And it is incompatible with strong oxidizing agents.
Physical properties about this chemical are: (1)ACD/LogP: 1.71; (2)ACD/LogD (pH 5.5): 1.71; (3)ACD/LogD (pH 7.4): 1.69; (4)ACD/BCF (pH 5.5): 11.73; (5)ACD/BCF (pH 7.4): 11.19; (6)ACD/KOC (pH 5.5): 202.76; (7)ACD/KOC (pH 7.4): 193.44; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 28.12 cm3; (14)Molar Volume: 92 cm3; (15)Polarizability: 11.15 ×10-24cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.217 g/cm3; (18)Flash Point: 46.7 °C; (19)Enthalpy of Vaporization: 40.43 kJ/mol; (20)Boiling Point: 151.5 °C at 760 mmHg; (21)Vapour Pressure: 2.86 mmHg at 25°C.
Preparation of 2-Fluorophenol: it can be prepared by 1-fluoro-2-methoxy-benzene. This reaction will need reagent pyridine hydrochloride. The reaction time is 10 hours at reaction temperature of 200 °C with heating. The yield is about 82%.
Uses of 2-Fluorophenol: it is used as intermediates for pesticides, medicine and dye. And it can be used as additives for plastic and rubber, fungicides and herbicides. In addition, it can react with 1-chloromethyl-4-nitro-benzene to get (2-fluoro-phenyl)-(4-nitro-benzyl)-ether. This reaction will need reagent Na and solvent ethanol. The reaction time is 2 hours by heating. The yield is about 85%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable and harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. And it may cause sensitization by skin contact and may cause cancer. What's more, it is harmful to the unborn child possible. You should avoid exposure - obtain special instruction before use. During using it, wear suitable protective clothing, gloves and eye/face protection. You should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you contact it with your skin, wash it immediately with plenty of ... (to be specified by the manufacturer). Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). In addition, keep away from sources of ignition - No smoking.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccccc1O
(2)InChI: InChI=1/C6H5FO/c7-5-3-1-2-4-6(5)8/h1-4,8H
(3)InChIKey: HFHFGHLXUCOHLN-UHFFFAOYAV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 537mg/kg (537mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. |