-
Name
3,5-Difluoro-4-methoxybenzonitrile
- EINECS
- CAS No. 104197-15-1
- Article Data4
- CAS DataBase
- Density 1.279 g/cm3
- Solubility
- 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
- Appearance
- Safety
-
Risk Codes
T:Toxic;
-
Molecular Structure
-
Hazard Symbols
T
- Synonyms 3,5-Difluoro-4-methoxybenzonitrile;
- PSA 33.02000
- LogP 1.84508
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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