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| CAS No.: | 243128-37-2 |
|---|---|
| Name: | 4-Fluoro-3-methoxybenzonitrile |
| Article Data: | 3 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H6FNO |
| Molecular Weight: | 151.14 |
| Synonyms: | ZINC02574868;3-Methoxy-4-fluorobenzonitrile;AC1MC776;MolPort-001-776-397;SBB063008;AKOS005063947;AC-4078;CID2737365; |
| EINECS: | -0 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 109 °C |
| Boiling Point: | 234.3 °C at 760 mmHg |
| Flash Point: | 95.5 °C |
| Hazard Symbols: |
 T,  Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36/37/39 |
| Transport Information: | UN 3439 |
| PSA: | 33.02000 |
| LogP: | 1.70598 |
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Specification
The 4-Fluoro-3-methoxybenzonitrile with CAS registry number of 243128-37-2 is also known as 3-Methoxy-4-fluorobenzonitrile. The IUPAC name and product name are the same. It belongs to product categories of Halide; Blocks; Carboxes; FluoroCompounds; Nitrile; Anisoles, Alkyloxy Compounds & Phenylacetates. In addition, the formula is C8H6FNO and the molecular weight is 151.14.
Physical properties about 4-Fluoro-3-methoxybenzonitrile are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.33; (6)ACD/BCF (pH 7.4): 7.33; (7)ACD/KOC (pH 5.5): 144.83; (8)ACD/KOC (pH 7.4): 144.83; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.505; (13)Molar Refractivity: 37.79 cm3; (14)Molar Volume: 127.3 cm3; (15)Surface Tension: 39.3 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 95.5 °C; (18)Enthalpy of Vaporization: 47.1 kJ/mol; (19)Boiling Point: 234.3 °C at 760 mmHg; (20)Vapour Pressure: 0.0534 mmHg at 25 °C.
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's 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: COC1=C(C=CC(=C1)C#N)F
2. InChI: InChI=1S/C8H6FNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
3. InChIKey: FOWHAPVFVBXMBK-UHFFFAOYSA-N