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2,5-Difluoro-4-methylbenzonitrile

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Name

2,5-Difluoro-4-methylbenzonitrile

EINECS N/A
CAS No. 1003708-66-4 Density 1.21 g/cm3
PSA 23.79000 LogP 2.14488
Solubility N/A Melting Point N/A
Formula C8H5F2N Boiling Point 215.5 °C at 760 mmHg
Molecular Weight 153.13 Flash Point 84.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 1003708-66-4 (2,5-Difluoro-4-methylbenzonitrile) Hazard Symbols N/A
Synonyms

2,5-Difluoro-4-methylbenzonitrile;2,5-Difluoro-4-methylbenzenecarbonitrile;

 

2,5-Difluoro-4-methylbenzonitrile Specification

The 2,5-Difluoro-4-methylbenzonitrile, with the CAS registry number 1003708-66-4, is also known as 2,5-Difluoro-4-methylbenzenecarbonitrile. It belongs to the product category of Fluorin-contained Benzonitrile series. This chemical's molecular formula is C8H5F2N and molecular weight is 153.13. What's more, its systematic name is 2,5-difluoro-4-methylbenzonitrile. 

Physical properties of 2,5-Difluoro-4-methylbenzonitrile are: (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)ACD/BCF (pH 5.5): 14.9; (6)ACD/BCF (pH 7.4): 14.9; (7)ACD/KOC (pH 5.5): 240.61; (8)ACD/KOC (pH 7.4): 240.61; (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: 1.486; (14)Molar Refractivity: 36.16 cm3; (15)Molar Volume: 125.8 cm3; (16)Polarizability: 14.33×10-24cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 84.1 °C; (20)Enthalpy of Vaporization: 45.18 kJ/mol; (21)Boiling Point: 215.5 °C at 760 mmHg; (22)Vapour Pressure: 0.147 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C=C(C(=C1)F)C#N)F
(2)InChI: InChI=1S/C8H5F2N/c1-5-2-8(10)6(4-11)3-7(5)9/h2-3H,1H3
(3)InChIKey: JPNDTPNCYOHHFX-UHFFFAOYSA-N

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