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| CAS No.: | 82380-18-5 |
|---|---|
| Name: | 2-Fluoro-4-hydroxybenzonitrile |
| Article Data: | 9 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C7H4FNO |
| Molecular Weight: | 137.113 |
| Synonyms: | 4-cyano-3-fluorophenol;2-fluoro-4-hydroxybenzenecarbonitrile;2-fluoro-4-benzonitrile;4-hydroxy-2-fluorobenzonitrile;3-fluoro-4-cyanophenol;BENZONITRILE,2-FLUORO-4-HYDROXY;2-fluoro-4-hydroxy-benzonitrile; |
| EINECS: | 422-810-7 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 123-126 °C |
| Boiling Point: | 285.4 °C at 760 mmHg |
| Flash Point: | 126.4 °C |
| Solubility: | N/A |
| Appearance: | off-white crystal |
| Hazard Symbols: |
 Xi,  Xn,  T
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36-37/39 |
| Transport Information: | N/A |
| PSA: | 44.02000 |
| LogP: | 1.40298 |
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The 2-Fluoro-4-hydroxybenzonitrile with CAS registry number of 82380-18-5 is also known as Benzonitrile, 2-fluoro-4-hydroxy-. The IUPAC name and product name are the same. It belongs to product categories of Nitrile; Liquid Crystal intermediates; Aromatic Phenols; Fluorine Compounds; Nitriles; Phenols; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 422-810-7. In addition, the formula is C7H4FNO and the molecular weight is 137.11. The chemical is a off-white crystal and should be stored in sealed containers in cool, dry place and away from oxidizing agents.
Physical properties about 2-Fluoro-4-hydroxybenzonitrile are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 14.3; (6)ACD/BCF (pH 7.4): 3.25; (7)ACD/KOC (pH 5.5): 230.7; (8)ACD/KOC (pH 7.4): 52.44; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 32.96 cm3; (15)Molar Volume: 102.1 cm3; (16)Polarizability: 13.06×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 126.4 °C; (20)Enthalpy of Vaporization: 54.55 kJ/mol; (21)Boiling Point: 285.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00163 mmHg at 25 °C.
Uses of 2-Fluoro-4-hydroxybenzonitrile: it is used to produce 4-butoxy-2-fluorobenzonitrile by reaction witn 1-bromo-butane. The reaction occurs with reagent potassium carbonate and solvent acetone with other condition of heating for 21 hours. The yield is about 93%. Besides, it also can be used for the synthesis of liquid crystal monomer.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is harmful by inhalation, in contact with skin and if swallowed. 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=CC(=C(C=C1O)F)C#N
2. InChI: InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
3. InChIKey: REIVHYDACHXPNH-UHFFFAOYSA-N
