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| CAS No.: | 222978-03-2 |
|---|---|
| Name: | 4-(BROMOMETHYL)-2-FLUOROBENZONITRILE |
| Article Data: | 36 |
| Molecular Structure: | |
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|
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| Formula: | C8H5BrFN |
| Molecular Weight: | 214.037 |
| Synonyms: | 4-Cyano-3-fluorobenzyl bromide 98%; |
| Density: | 1.59 g/cm3 |
| Melting Point: | 44-45 °C |
| Boiling Point: | 275.6 °C at 760 mmHg |
| Flash Point: | 120.5 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 20/21/22 |
| Safety: | 36/37 |
| PSA: | 23.79000 |
| LogP: | 2.59228 |
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- Total:34 Page 1 of 1 1
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Specification
The Benzonitrile,4-(bromomethyl)-2-fluoro-, with the CAS registry number of 222978-03-2, is also known as 4-Cyano-3-fluorobenzyl bromide 98%. This chemical's molecular formula is C8H5BrFN and molecular weight is 214.03. What's more, its systematic name is 4-(Bromomethyl)-2-fluorobenzonitrile.
Physical properties about the Benzonitrile,4-(bromomethyl)-2-fluoro- are: (1)ACD/LogP: 2.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.21; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 28.03; (6)ACD/BCF (pH 7.4): 28.03; (7)ACD/KOC (pH 5.5): 378.3; (8)ACD/KOC (pH 7.4): 378.3; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 43.78 cm3; (15)Molar Volume: 134.5 cm3; (16)Surface Tension: 46.5 dyne/cm; (17)Density: 1.59 g/cm3; (18)Flash Point: 120.5 °C; (19)Enthalpy of Vaporization: 51.41 kJ/mol; (20)Boiling Point: 275.6 °C at 760 mmHg; (21)Vapour Pressure: 0.00505 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(cc1F)CBr
(2) InChI: InChI=1/C8H5BrFN/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3H,4H2
(3) InChIKey: DJOXAJDFHGJTAP-UHFFFAOYAJ