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2,5-Difluoro-3-methylbenzonitrile

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Name

2,5-Difluoro-3-methylbenzonitrile

EINECS
CAS No. 1003712-20-6 Density 1.21 g/cm3
Solubility Melting Point
Formula C8H5F2N Boiling Point 211.1 °C at 760 mmHg
Molecular Weight 153.1288064 Flash Point 81.5 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 1003712-20-6 (2,5-Difluoro-3-methylbenzonitrile) Hazard Symbols
Synonyms

 

2,5-Difluoro-3-methylbenzonitrile Specification

The 2,5-Difluoro-3-methylbenzonitrile, with its CAS registry number 1003712-20-6, has the systematic name of 2,5-difluoro-3-methyl-benzonitrile. And it has the molecular formula of C8H5F2N and the molecular weight of 153.13. Besides, it belongs to the product categories which include Fluorin-contained Benzonitrile series.

The characteristics of 2,5-Difluoro-3-methylbenzonitrile are as follows: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.85; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 23.79 Å2; (9)Index of Refraction: 1.486; (10)Molar Refractivity: 36.16 cm3; (11)Molar Volume: 125.8 cm3; (12)Polarizability: 14.33×10-24cm3; (13)Surface Tension: 34.9 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 81.5 °C; (16)Enthalpy of Vaporization: 44.74 kJ/mol; (17)Boiling Point: 211.1 °C at 760 mmHg; (18)Vapour Pressure: 0.186 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Fc1cc(C#N)c(F)c(C)c1
(2)InChI:InChI=1/C8H5F2N/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3
(3)InChIKey:GOCHUEANXRBERE-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C8H5F2N/c1-5-2-7(9)3-6(4-11)8(5)10/h2-3H,1H3
(5)Std. InChIKey:GOCHUEANXRBERE-UHFFFAOYSA-N

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