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| CAS No.: | 105942-10-7 |
|---|---|
| Name: | 4-CYANO-2-FLUOROBENZALDEHYDE |
| Article Data: | 14 |
| Molecular Structure: | |
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|
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| Formula: | C8H4FNO |
| Molecular Weight: | 149.124 |
| Synonyms: | 2-Fluoro-4-cyanobenzaldehyde;3-Fluoro-4-formylbenzonitrile;4-Cyano-2-fluorobenzaldehyde; |
| Density: | 1.25 g/cm3 |
| Melting Point: | 73.2-75 °C |
| Boiling Point: | 275.8 °C at 760 mmHg |
| Flash Point: | 120.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 40.86000 |
| LogP: | 1.50988 |
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Specification
This chemical is called Benzonitrile, 3-fluoro-4-formyl-, and its systematic name is 3-fluoro-4-formylbenzonitrile. With the molecular formula of C8H4FNO, its molecular weight is 149.12. The CAS registry number of this chemical is 105942-10-7. Additionally, its product categories are Halide; Aldehyde; Drug Intermediate.
Other characteristics of the Benzonitrile, 3-fluoro-4-formyl- can be summarised as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 1.2; (5)ACD/BCF (pH 5.5): 4.84; (6)ACD/BCF (pH 7.4): 4.84; (7)ACD/KOC (pH 5.5): 107.55; (8)ACD/KOC (pH 7.4): 107.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 36.4 cm3; (15)Molar Volume: 118.3 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 120.6 °C; (20)Enthalpy of Vaporization: 51.43 kJ/mol; (21)Boiling Point: 275.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00499 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=Cc1ccc(C#N)cc1F
2.InChI: InChI=1/C8H4FNO/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3,5H
3.InChIKey: QXHUSGWCFSXQMF-UHFFFAOYAI