CAS No.77532-79-7,5-Fluoro-2-methylbenzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77532-79-7
Name:	5-Fluoro-2-methylbenzonitrile
Article Data:	4

Formula:	C₈H₆FN
Molecular Weight:	135.141
Synonyms:	3-Fluoro-6-methylbenzonitrile;Benzonitrile, 5-fluoro-2-methyl-;2-Methy-5-fluorobenzonitrile;5-fluoro-2-methylbenzenecarbonitrile;
EINECS:	231-841-3
Density:	1.11 g/cm³
Melting Point:	43-45 °C(lit.)
Boiling Point:	203.8 °C at 760 mmHg
Flash Point:	79.4 °C
Appearance:	yellow low melting solid
Hazard Symbols:	Xi,T
Risk Codes:	37/38-41
Safety:	26-39
PSA:	23.79000
LogP:	2.00578

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Specification

The Benzonitrile,5-fluoro-2-methyl-, with the CAS registry number 77532-79-7, has the systematic name and IUPAC name of 5-fluoro-2-methylbenzonitrile. It is a kind of yellow low melting solid, and belongs to the following product categories: Nitrile; Aromatic Nitriles; Miscellaneous; C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C₈H₆FN.

The characteristics of Benzonitrile,5-fluoro-2-methyl- are as followings: (1)ACD/LogP: 1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.93; (5)ACD/BCF (pH 5.5): 17.15; (6)ACD/BCF (pH 7.4): 17.15; (7)ACD/KOC (pH 5.5): 266.17; (8)ACD/KOC (pH 7.4): 266.17; (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: 1.507; (14)Molar Refractivity: 36.05 cm³; (15)Molar Volume: 121 cm³; (16)Polarizability: 14.29×10^-24cm³; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.11 g/cm³; (19)Flash Point: 79.4 °C; (20)Enthalpy of Vaporization: 44 kJ/mol; (21)Boiling Point: 203.8 °C at 760 mmHg; (22)Vapour Pressure: 0.273 mmHg at 25°C.

Uses of Benzonitrile,5-fluoro-2-methyl-: It can react with ethane-1,2-diamine to produce 2-(5-fluoro-2-methyl-phenyl)-4,5-dihydro-1H-imidazole. This reaction will need reagent P₂S₅ and heating. And the yield is about 71%.

You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable 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: Fc1cc(C#N)c(cc1)C
(2)InChI: InChI=1/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
(3)InChIKey: IBRODYNXELBTJC-UHFFFAOYAI