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CAS No.: | 1003708-82-4 |
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Name: | 4,5-Difluoro-2-methylbenzonitrile |
Molecular Structure: | |
Formula: | C8H5F2N |
Molecular Weight: | 153.13 |
Synonyms: | Benzonitrile, 4,5-difluoro-2-methyl-;4,5-Difluoro-2-methylbenzenecarbonitrile; |
Density: | 1.217 g/cm3 |
Boiling Point: | 214.288 °C at 760 mmHg |
Flash Point: | 83.399 °C |
PSA: | 23.79000 |
LogP: | 2.14488 |
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4,5-Difluoro-2-methylbenzonitrile is an organic compound with the formula C8H5F2N, and its systematic name is the same with the product name. With the CAS registry number 1003708-82-4, it is also named as Benzonitrile, 4,5-difluoro-2-methyl-. It belongs to the product category of Fluorin-contained Benzonitrile series. In addition, the molecular weight is 153.13.
Physical properties of 4,5-Difluoro-2-methylbenzonitrile are: (1)ACD/LogP: 1.878; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.76; (6)ACD/BCF (pH 7.4): 15.76; (7)ACD/KOC (pH 5.5): 250.55; (8)ACD/KOC (pH 7.4): 250.55; (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: 36.168 cm3; (15)Molar Volume: 125.849 cm3; (16)Polarizability: 14.338×10-24cm3; (17)Surface Tension: 34.95 dyne/cm; (18)Density: 1.217 g/cm3; (19)Flash Point: 83.399 °C; (20)Enthalpy of Vaporization: 45.062 kJ/mol; (21)Boiling Point: 214.288 °C at 760 mmHg; (22)Vapour Pressure: 0.157 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(C#N)c(C)cc1F
(2)Std. InChI: InChI=1S/C8H5F2N/c1-5-2-7(9)8(10)3-6(5)4-11/h2-3H,1H3
(3)Std. InChIKey: NEUWJWYFYDQUMY-UHFFFAOYSA-N