Name: 2-Fluoro-6-methoxybenzonitrile
SKU: 94088-46-7

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Basic Information

Molecular Structure:
CAS No.:	94088-46-7
Name:	2-Fluoro-6-methoxybenzonitrile
Article Data:	11

Formula:	C₈H₆FNO
Molecular Weight:	151.14
Synonyms:	2-Methoxy-6-fluorobenzonitrile;6-Methoxy-2-fluorobenzonitrile;Benzonitrile, 2-fluoro-6-methoxy-;3-Chloro-2-fluorobenzonitrile;6-Fluoro-o-anisonitrile;
EINECS:	302-047-5
Density:	1.18 g/cm³
Melting Point:	103-105 °C(lit.)
Boiling Point:	232.1 °C at 760 mmHg
Flash Point:	94.1 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	33.02000
LogP:	1.70598

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Specification

The Benzonitrile,2-fluoro-6-methoxy-, with the CAS registry number 94088-46-7 and EINECS registry number 302-047-5, has the systematic name of 2-fluoro-6-methoxybenzonitrile. It belongs to the following product categories: Aromatic Nitriles; Phenyls & Phenyl-Het; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C₈H₆FNO.

The characteristics of Benzonitrile,2-fluoro-6-methoxy- are as followings: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 13.04; (6)ACD/BCF (pH 7.4): 13.04; (7)ACD/KOC (pH 5.5): 218.73; (8)ACD/KOC (pH 7.4): 218.73; (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: 1.505; (14)Molar Refractivity: 37.79 cm³; (15)Molar Volume: 127.3 cm³; (16)Polarizability: 14.98×10^-24cm³; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 94.1 °C; (20)Enthalpy of Vaporization: 46.87 kJ/mol; (21)Boiling Point: 232.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0603 mmHg at 25°C.

Preparation of Benzonitrile,2-fluoro-6-methoxy-: This chemical can be prepared by 2,6-difluorobenzonitrile and methanol; sodium salt. The reaction will need reagent methanol. The reaction temperare of 0°C, and the yield is about 86%.

Uses of Benzonitrile,2-fluoro-6-methoxy-: It can react with 3-methoxy-phenol to produce 2-methoxy-6-(3-methoxy-phenoxy)-benzonitrile. This reaction will need reagent KF^.Al₂O₃, catalyst 18-crown-6, and the menstruum acetonitrile. The reaction time is 36 hours with heating, and the yield is about 99%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1cccc(OC)c1C#N
(2)InChI: InChI=1/C8H6FNO/c1-11-8-4-2-3-7(9)6(8)5-10/h2-4H,1H3
(3)InChIKey: YPMSIWYNTPSPMV-UHFFFAOYAB