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CAS No.: | 500912-18-5 |
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Name: | 2-Methoxy-6-fluorobenzyl cyanide |
Molecular Structure: | |
Formula: | C9H8FNO |
Molecular Weight: | 165.167 |
Synonyms: | (2-Fluoro-6-methoxyphenyl)acetonitrile;2-Fluoro-6-methoxyphenylacetonitrile;2-Methoxy-6-Fluorobenzyl Cyanide; |
Density: | 1.148 g/cm3 |
Boiling Point: | 239.2 °C at 760 mmHg |
Flash Point: | 98.5 °C |
PSA: | 33.02000 |
LogP: | 1.90038 |
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The 2-Methoxy-6-fluorobenzyl cyanide, with the CAS registry number 500912-18-5, has the systematic name of (2-fluoro-6-methoxyphenyl)acetonitrile. It belongs to the product categries of Halid and Methoxy. And the molecular formula of this chemical is C9H8FNO. In addition, it should be stored in the dry and cool environment.
The physical properties of 2-Methoxy-6-fluorobenzyl cyanide are as following: (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)ACD/BCF (pH 5.5): 7.66; (6)ACD/BCF (pH 7.4): 7.66; (7)ACD/KOC (pH 5.5): 149.47; (8)ACD/KOC (pH 7.4): 149.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.501; (14)Molar Refractivity: 42.38 cm3; (15)Molar Volume: 143.8 cm3; (16)Polarizability: 16.8×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.148 g/cm3; (19)Flash Point: 98.5 °C; (20)Enthalpy of Vaporization: 47.61 kJ/mol; (21)Boiling Point: 239.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0406 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cccc(OC)c1CC#N
(2)InChI: InChI=1/C9H8FNO/c1-12-9-4-2-3-8(10)7(9)5-6-11/h2-4H,5H2,1H3
(3)InChIKey: IHTMDGUTWAQZBU-UHFFFAOYAT