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3,5-Difluoro-4-methoxybenzonitrile

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Name

3,5-Difluoro-4-methoxybenzonitrile

EINECS N/A
CAS No. 104197-15-1 Density 1.279 g/cm3
PSA 33.02000 LogP 1.84508
Solubility N/A Melting Point 85-87℃
Formula C8H5F2NO Boiling Point 250.592 °C at 760 mmHg
Molecular Weight 169.131 Flash Point 105.354 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  T:Toxic;
Molecular Structure Molecular Structure of 104197-15-1 (3,5-Difluoro-4-methoxybenzonitrile) Hazard Symbols ToxicT
Synonyms

3,5-Difluoro-4-methoxybenzonitrile;

Article Data 4

3,5-Difluoro-4-methoxybenzonitrile Specification

The 3,5-Difluoro-4-methoxybenzonitrile is an organic compound with the molecular formula C8H5F2NO. Its CAS registry number is 104197-15-1. The IUPAC name of this chemical is called 3,5-Difluoro-4-methoxybenzonitrile. It belongs to the product category of Aromatic Nitriles. What's more, the molecular weight of this chemical is 169.13. In addition, this chemical is toxic and may cause damage to health at low levels. Besides, it should be stored in a cool, dry and sealing place. It also should be away from the oxidant.

Physical properties about 3,5-Difluoro-4-methoxybenzonitrile are: (1)ACD/LogP: 2.38; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 143; (8)ACD/KOC (pH 7.4): 143; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 37.91 cm3; (15)Molar Volume: 132.197 cm3; (16)Polarizability: 15.029×10-24 cm3; (17)Surface Tension: 37.135 dyne/cm; (18)Density: 1.279 g/cm3; (19)Flash Point: 105.354 °C; (20)Enthalpy of Vaporization: 48.787 kJ/mol; (21)Boiling Point: 250.592 °C at 760 mmHg; (22)Vapour Pressure: 0.021 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(C#N)cc(F)c1OC
(2) InChI: InChI=1/C8H5F2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
(3) InChIKey: FTPRNOSXVHXNSB-UHFFFAOYAY

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