CAS No.170572-49-3,3-Fluoro-4-methylbenzonitrile Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	170572-49-3
Name:	3-Fluoro-4-methylbenzonitrile
Article Data:	16

Formula:	C₈H₆FN
Molecular Weight:	135.141
Synonyms:	3-Fluoro-p-tolunitrile;4-Cyano-2-fluorotoluene;Benzonitrile, 3-fluoro-4-methyl-;
Density:	1.11 g/cm³
Melting Point:	47-51 °C
Boiling Point:	215.1 °C at 760 mmHg
Flash Point:	90.3 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	T,Xi
Risk Codes:	41
Safety:	26-39
PSA:	23.79000
LogP:	2.00578

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Specification

The 3-Fluoro-4-methylbenzonitrile, with CAS registry number 170572-49-3, belongs to the following product categories: (1)Fluorin-contained Benzonitrile series; (2)Halide; (3)Nitrile; (4)Aromatic Nitriles; (5)Phenyls & Phenyl-Het; (6)Benzene nitrile; (7)Miscellaneous. It has the systematic name of 3-fluoro-4-methylbenzonitrile. This chemical is a kind of white to light yellow crystal powder. The formula is C₈H₆FN and the molecular weight is 135.14.

Physical properties of 3-Fluoro-4-methylbenzonitrile: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.387; (4)ACD/LogD (pH 7.4): 2.387; (5)ACD/BCF (pH 5.5): 38.365; (6)ACD/BCF (pH 7.4): 38.365; (7)ACD/KOC (pH 5.5): 473.58; (8)ACD/KOC (pH 7.4): 473.58; (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: 1.508; (14)Molar Refractivity: 36.056 cm³; (15)Molar Volume: 121.006 cm³; (16)Polarizability: 14.294×10^-24cm³; (17)Surface Tension: 37.101 dyne/cm; (18)Density: 1.117 g/cm³; (19)Flash Point: 90.3 °C; (20)Enthalpy of Vaporization: 45.141 kJ/mol; (21)Boiling Point: 215.069 °C at 760 mmHg; (22)Vapour Pressure: 0.151 mmHg at 25°C.

Preparation of 3-Fluoro-4-methylbenzonitrile: this chemical can be prepared by 3-fluoro-4-methylbenzoyl chloride. This reaction needs reagents Et₃N, trichloroacetyl chloride and solvent CH₂Cl₂. The reaction time is 1 hour(s) with reaction temperature of 0 °C. The yield is about 100%.

3-Fluoro-4-methylbenzonitrile can be prepared by 3-fluoro-4-methylbenzoyl chloride.

Uses of 3-Fluoro-4-methylbenzonitrile: it can be used to produce 4-(bromomethyl)-3-fluorobenzonitrile. This reaction needs reagents N-bromosuccinimide, benzoyl peroxide and solvent CCl₄.

3-Fluoro-4-methylbenzonitrile can be used to produce 4-(bromomethyl)-3-fluorobenzonitrile.

When you are using this chemical, please be cautious about it. The 3-Fluoro-4-methylbenzonitrile has risk of serious damage to the eyes. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1ccc(cc1F)C#N
(2)InChI: InChI=1/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(3)InChIKey: KUQQONVKIURIQU-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
(5)Std. InChIKey: KUQQONVKIURIQU-UHFFFAOYSA-N