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| CAS No.: | 847502-83-4 |
|---|---|
| Name: | 3,4-DIFLUORO-2-METHYLBENZONITRILE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H5F2N |
| Molecular Weight: | 153.131 |
| Synonyms: | 3,4-Difluoro-2-methylbenzonitrile;3,4-difluoro-2-methylbenzenecarbonitrile; |
| Density: | 1.21 g/cm3 |
| Melting Point: | 39-44℃ |
| Boiling Point: | 213.5 °C at 760 mmHg |
| Flash Point: | 82.9 °C |
| PSA: | 23.79000 |
| LogP: | 2.14488 |
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- Total:32 Page 1 of 1 1
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Specification
The IUPAC name of Benzonitrile,3,4-difluoro-2-methyl- is 3,4-difluoro-2-methylbenzonitrile. With the CAS registry number 847502-83-4, it is also named as 3,4-difluoro-2-methylbenzenecarbonitrile. The product's category is Aromatic Nitriles. In addition, its molecular formula is C8H5F2N and its molecular weight is 153.1288.
The other characteristics of Benzonitrile,3,4-difluoro-2-methyl- can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (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: 82.9 °C; (16)Enthalpy of Vaporization: 44.98 kJ/mol; (17)Boiling Point: 213.5 °C at 760 mmHg; (18)Vapour Pressure: 0.164 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1c(ccc(F)c1F)C#N
(2)InChI: InChI=1/C8H5F2N/c1-5-6(4-11)2-3-7(9)8(5)10/h2-3H,1H3
(3)InChIKey: LMGHUTIUVKVZNH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H5F2N/c1-5-6(4-11)2-3-7(9)8(5)10/h2-3H,1H3
(5)Std. InChIKey: LMGHUTIUVKVZNH-UHFFFAOYSA-N