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| CAS No.: | 227609-85-0 |
|---|---|
| Name: | Benzonitrile, 2-fluoro-5-(hydroxymethyl)- (9CI) |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H6FNO |
| Molecular Weight: | 151.14 |
| Synonyms: | Benzonitrile, 2-fluoro-5-(hydroxymethyl)- (9CI); |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 284.5 °C at 760 mmHg |
| Flash Point: | 125.8 °C |
| PSA: | 44.02000 |
| LogP: | 1.18968 |
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Specification
The Benzonitrile,2-fluoro-5-(hydroxymethyl)-, with the CAS registry number of 227609-85-0, is also known as Benzonitrile, 2-fluoro-5-(hydroxymethyl)- (9CI). It belongs to the product category of Halide. This chemical's molecular formula is C8H6FNO and molecular weight is 151.14. What's more, its IUPAC name is 2-Fluoro-5-(hydroxymethyl)benzonitrile.
Physical properties about the Benzonitrile,2-fluoro-5-(hydroxymethyl)- are: (1)ACD/LogP: 0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): 0.32; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.04; (7)ACD/KOC (pH 5.5): 35.7; (8)ACD/KOC (pH 7.4): 35.7; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 37.59 cm3; (15)Molar Volume: 118.6 cm3; (16)Surface Tension: 50 dyne/cm; (17)Density: 1.27 g/cm3; (18)Flash Point: 125.8 °C; (19)Enthalpy of Vaporization: 55.29 kJ/mol; (20)Boiling Point: 284.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0014 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(ccc1F)CO
(2) InChI: InChI=1/C8H6FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,11H,5H2
(3) InChIKey: OOVBMNHJMJKTRH-UHFFFAOYAG