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3-(Difluoromethoxy)benzonitrile

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Name

3-(Difluoromethoxy)benzonitrile

EINECS N/A
CAS No. 97582-88-2 Density 1.26 g/cm3
PSA 33.02000 LogP 2.15968
Solubility N/A Melting Point N/A
Formula C8H5F2NO Boiling Point 216.2 °Cat760mmHg
Molecular Weight 169.13 Flash Point 84.5 °C
Transport Information N/A Appearance solid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 97582-88-2 (3-(Difluoromethoxy)benzonitrile) Hazard Symbols ToxicT
Synonyms

3-(DIFLUOROMETHOXY)BENZONITRILE;3-(Difluoromethoxy)benzonitrile 98%;3-(Difluoromethoxy)benzonitrile98%;3-Cyano-alpha,alpha-difluoroanisole, 3-Cyanophenyl difluoromethyl ether

Article Data 4

3-(Difluoromethoxy)benzonitrile Specification

The systematic name of this chemical is 3-(difluoromethoxy)benzonitrile. With the CAS registry number 97582-88-2, it is also named as Benzonitrile, 3-(difluoromethoxy)-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of 3-(Difluoromethoxy)benzonitrile can be summarized as: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)ACD/BCF (pH 5.5): 10.18; (6)ACD/BCF (pH 7.4): 10.18; (7)ACD/KOC (pH 5.5): 183.27; (8)ACD/KOC (pH 7.4): 183.27; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 37.9 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 15.02×10-24 cm3; (17)Surface Tension: 36.1 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 84.5 °C; (20)Enthalpy of Vaporization: 45.25 kJ/mol; (21)Boiling Point: 216.2 °C at 760 mmHg; (22)Vapour Pressure: 0.142 mmHg at 25°C.

Preparation of 3-(Difluoromethoxy)benzonitrile: It can be obtained by 3-difluoromethoxy-benzaldehyde oxime. This reaction needs reagent N,N'-carbonyldiimidazole and solvent tetrahydrofuran at ambient temperature. The yield is 93%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure. 
1. SMILES:FC(F)Oc1cc(C#N)ccc1
2. InChI:InChI=1/C8H5F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H 
3. InChIKey:JCBOPIBHZFBHQW-UHFFFAOYAY

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