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CAS No.: | 103879-31-8 |
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Name: | 3,5-DICHLORO-4-FLUOROBENZONITRILE |
Molecular Structure: | |
Formula: | C7H2Cl2FN |
Molecular Weight: | 190.004 |
Synonyms: | 4-Fluoro-3,5-dichlorobenzonitrile; |
Density: | 1.49 g/cm3 |
Boiling Point: | 235.2 °C at 760 mmHg |
Flash Point: | 96.1 °C |
PSA: | 23.79000 |
LogP: | 3.00418 |
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The Benzonitrile,3,5-dichloro-4-fluoro- is an organic compound with the formula C7H2Cl2FN. The systematic name of this chemical is3,5-dichloro-4-fluorobenzonitrile and the CAS registry number is 103879-31-8. In addition, the molecular weight is 190.0.
The other characteristics of Benzonitrile,3,5-dichloro-4-fluoro- can be summarized as: (1)ACD/LogP: 3.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.32; (4)ACD/LogD (pH 7.4): 3.32; (5)ACD/BCF (pH 5.5): 195.7; (6)ACD/BCF (pH 7.4): 195.7; (7)ACD/KOC (pH 5.5): 1520.28; (8)ACD/KOC (pH 7.4): 1520.28; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 41.08 cm3; (15)Molar Volume: 127.3 cm3; (16)Polarizability: 16.28×10-24 cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 47.2 kJ/mol; (21)Boiling Point: 235.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0506 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1cc(cc(Cl)c1F)C#N
2. InChI:InChI=1/C7H2Cl2FN/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
3. InChIKey:RIOPZMHLYZUNFX-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C7H2Cl2FN/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
5. Std. InChIKey:RIOPZMHLYZUNFX-UHFFFAOYSA-N