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CAS No.: | 110882-60-5 |
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Name: | 3-FLUORO-5-NITROBENZONITRILE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H3FN2O2 |
Molecular Weight: | 166.111 |
Synonyms: | 3-Fluoro-5-nitrobenzonitrile; |
Density: | 1.41 g/cm3 |
Melting Point: | 50 °C |
Boiling Point: | 255.3 °C at 760 mmHg |
Flash Point: | 108.2 °C |
PSA: | 69.61000 |
LogP: | 2.12878 |
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The Benzonitrile,3-fluoro-5-nitro- is an organic compound with the molecular formula C7H3FN2O2. Its CAS registry number is 110882-60-5. The IUPAC name of this chemical is called 3-Fluoro-5-nitrobenzonitrile. What's more, the molecular weight of this chemical is 166.11.
Physical properties about this chemical are: (1)ACD/LogP: 0.88; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.75; (6)ACD/BCF (pH 7.4): 2.75; (7)ACD/KOC (pH 5.5): 71.88; (8)ACD/KOC (pH 7.4): 71.88; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 37.46 cm3; (15)Molar Volume: 117 cm3; (16)Polarizability: 14.85×10-24 cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 49.27 kJ/mol; (21)Boiling Point: 255.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0164 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(cc(F)c1)[N+]([O-])=O
(2) InChI: InChI=1/C7H3FN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H
(3) InChIKey: GPVDTRGEVKDJOI-UHFFFAOYAL