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| CAS No.: | 36282-26-5 |
|---|---|
| Name: | 2-Bromo-4-fluorobenzonitrile |
| Molecular Structure: | |
|
|
|
| Formula: | C7H3BrFN |
| Molecular Weight: | 200.01 |
| Synonyms: | 4-Fluoro-2-bromobenzonitrile; |
| EINECS: | 252-949-7 |
| Density: | 1.69 g/cm3 |
| Melting Point: | 77-78 °C |
| Boiling Point: | 262.4 °C at 760 mmHg |
| Flash Point: | 112.5 °C |
| Appearance: | White powder |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 22-36/37/39 |
| PSA: | 23.79000 |
| LogP: | 2.45988 |
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Specification
The Benzonitrile,2-bromo-4-fluoro- with the CAS number 36282-26-5 is also called 4-Fluoro-2-bromobenzonitrile. Both the systematic name and IUPAC name are 2-bromo-4-fluorobenzonitrile. Its molecular formula is C7H3BrFN. The EINECS registry number is 252-949-7. This chemical belongs to the following product categories: (1)Fluorobenzene; (2)Aromatic Nitriles; (3)Nitrile; (4)Bromine Compounds; (5)Fluorine Compounds; (6)Nitriles.
The properties of the Benzonitrile,2-bromo-4-fluoro- are: (1)ACD/LogP: 2.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.26; (4)ACD/LogD (pH 7.4): 2.26; (5)ACD/BCF (pH 5.5): 30.65; (6)ACD/BCF (pH 7.4): 30.65; (7)ACD/KOC (pH 5.5): 403.31; (8)ACD/KOC (pH 7.4): 403.31; (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: 1.577; (14)Molar Refractivity: 39.15 cm3; (15)Molar Volume: 118 cm3; (16)Polarizability: 15.52×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Enthalpy of Vaporization: 50.02 kJ/mol; (19)Vapour Pressure: 0.0109 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then you should not breathe dust.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(F)cc1Br
(2)InChI: InChI=1/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
(3)InChIKey: MNNDREXLRLDWEY-UHFFFAOYAY