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| CAS No.: | 749934-29-0 |
|---|---|
| Name: | 4-Methoxy-2-fluorobenzyl cyanide |
| Molecular Structure: | |
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| Formula: | C9H8FNO |
| Molecular Weight: | 165.167 |
| Synonyms: | (2-Fluoro-4-methoxyphenyl)acetonitrile;2-Fluoro-4-methoxybenzyl cyanide; |
| Density: | 1.148 g/cm3 |
| Boiling Point: | 252.8 °C at 760 mmHg |
| Flash Point: | 106.7 °C |
| PSA: | 33.02000 |
| LogP: | 1.90038 |
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Specification
The 4-Methoxy-2-fluorobenzyl cyanide with CAS registry number of 749934-29-0 is also called 2-Fluoro-4-methoxybenzyl cyanide. It belongs to categories of Methoxy; Halide. Its systematic name is 2-(2-fluoro-4-methoxy-phenyl)acetonitrile.
Physical properties about this chemical are: (1) ACD/LogP: 1.47; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.47; (4) ACD/LogD (pH 7.4): 1.47; (5) #H bond acceptors: 2; (6) #H bond donors: 0; (7) #Freely Rotating Bonds: 2; (8) Polar Surface Area: 33.02 Å2; (9) Index of Refraction: 1.501; (10) Molar Refractivity: 42.38 cm3; (11) Molar Volume: 143.8 cm3; (12) Polarizability: 16.8×10-24 cm3; (13) Surface Tension: 37.4 dyne/cm; (14) Density: 1.148 g/cm3; (15) Flash Point: 106.7 °C; (16) Enthalpy of Vaporization: 49.02 kJ/mol; (17) Boiling Point: 252.8 °C at 760 mmHg; (18) Vapour Pressure: 0.0189 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(OC)ccc1CC#N;
(2) InChI: InChI=1/C9H8FNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3;
(3) InChIKey: OKPZYRPNHFQVMZ-UHFFFAOYAK;
(4) Std. InChI: InChI=1S/C9H8FNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3;
(5) Std. InChIKey: OKPZYRPNHFQVMZ-UHFFFAOYSA-N